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MMsINC code: MMs01526995

Type: Ionized
Formula: C₂₂H₁₈NO₄-

SMILES:

O(C)c1c(cccc1OC)\C=C\1/CCc2c/1nc1c(cccc1)c2C(=O)[O-]

InChI:

InChI=1/C22H19NO4/c1-26-18-9-5-6-14(21(18)27-2)12-13-10-11-16-19(22(24)25)15-7-3-4-8-17(15)23-20(13)16/h3-9,12H,10-11H2,1-2H3,(H,24,25)/p-1/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.732 kcal/mol

Physical Properties
Molecular Weight: 360.389 g/mol	logS: -4.77961	SlogP: 3.10227	Reactive groups: 0

Topological Properties
Globularity: 0.0760396	Sterimol/B1: 3.61425	Sterimol/B2: 3.96589	Sterimol/B3: 4.20532
Sterimol/B4: 6.28318	Sterimol/L: 17.4401

Surface and Volume Properties
Accessible surface: 608.841	Positive charged surface: 383.905	Negative charged surface: 219.835	Volume: 345
Hydrophobic surface: 501.125	Hydrophilic surface: 107.716

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs01526994
ENAMINE-ZINC03885084