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COMGENEX-ZINC06710208

MMsINC code: MMs01190844

Type: Neutral
Formula: C₂₅H₂₂NO₃-

SMILES:

O(C)c1ccccc1C(CC(=O)[O-])c1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

InChI=1/C25H23NO3/c1-29-24-14-8-6-12-20(24)21(15-25(27)28)22-17-26(16-18-9-3-2-4-10-18)23-13-7-5-11-19(22)23/h2-14,17,21H,15-16H2,1H3,(H,27,28)/p-1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1829 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 384.455 g/mol	logS: -5.20277	SlogP: 4.2365	Reactive groups: 0

Topological Properties
Globularity: 0.265171	Sterimol/B1: 2.23237	Sterimol/B2: 5.42694	Sterimol/B3: 6.34821
Sterimol/B4: 7.20311	Sterimol/L: 14.6772

Surface and Volume Properties
Accessible surface: 635.949	Positive charged surface: 367.361	Negative charged surface: 264.797	Volume: 388.5
Hydrophobic surface: 534.935	Hydrophilic surface: 101.014

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules

MMs01190845
COMGENEX-ZINC06710208