MMsINC Database Search


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MMsINC code: MMs02105718

Type: Ionized
Formula: C₁₇H₁₁ClNO₃-

SMILES:

Clc1cc2c(N(C=C(c3ccccc3C(=O)[O-])C2=O)C)cc1

InChI:

InChI=1/C17H12ClNO3/c1-19-9-14(11-4-2-3-5-12(11)17(21)22)16(20)13-8-10(18)6-7-15(13)19/h2-9H,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3373 kcal/mol

Physical Properties
Molecular Weight: 312.732 g/mol	logS: -4.78024	SlogP: 2.3771	Reactive groups: 1

Topological Properties
Globularity: 0.10541	Sterimol/B1: 2.17059	Sterimol/B2: 2.6269	Sterimol/B3: 5.2147
Sterimol/B4: 7.77157	Sterimol/L: 14.5741

Surface and Volume Properties
Accessible surface: 515.797	Positive charged surface: 238.113	Negative charged surface: 277.684	Volume: 278.5
Hydrophobic surface: 414.791	Hydrophilic surface: 101.006

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:

MMs02105717
KEYORGANICS-ZINC01399805