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ENAMINE-ZINC06899716

MMsINC code: MMs01711970

Type: Ionized
Formula: C₂₄H₂₀NO₄-

SMILES:

O(C(=O)c1ccc(cc1)\C=C/1\CC(Cc2c\1nc1c(cccc1)c2C(=O)[O-])C)C

InChI:

InChI=1/C24H21NO4/c1-14-11-17(13-15-7-9-16(10-8-15)24(28)29-2)22-19(12-14)21(23(26)27)18-5-3-4-6-20(18)25-22/h3-10,13-14H,11-12H2,1-2H3,(H,26,27)/p-1/b17-13+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.404 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 386.427 g/mol	logS: -6.09102	SlogP: 3.50777	Reactive groups: 0

Topological Properties
Globularity: 0.0432833	Sterimol/B1: 2.204	Sterimol/B2: 3.33742	Sterimol/B3: 4.07542
Sterimol/B4: 9.75	Sterimol/L: 19.0503

Surface and Volume Properties
Accessible surface: 654.863	Positive charged surface: 394.311	Negative charged surface: 255.672	Volume: 372.125
Hydrophobic surface: 505.913	Hydrophilic surface: 148.95

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01711969
ENAMINE-ZINC06899716