MMsINC Database Search


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MMsINC code: MMs01771567

Type: Ionized
Formula: C₁₈H₁₄NO₃-

SMILES:

O=C(c1ccccc1C(=O)[O-])c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C18H15NO3/c1-11-16(14-9-5-6-10-15(14)19(11)2)17(20)12-7-3-4-8-13(12)18(21)22/h3-10H,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1255 kcal/mol

Physical Properties
Molecular Weight: 292.314 g/mol	logS: -4.18484	SlogP: 2.44042	Reactive groups: 0

Topological Properties
Globularity: 0.159573	Sterimol/B1: 2.10942	Sterimol/B2: 3.68691	Sterimol/B3: 5.13512
Sterimol/B4: 8.56615	Sterimol/L: 13.0957

Surface and Volume Properties
Accessible surface: 496.347	Positive charged surface: 267.761	Negative charged surface: 225.991	Volume: 281.5
Hydrophobic surface: 402.078	Hydrophilic surface: 94.269

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01771566
IBS-ZINC01618980