MMsINC Database Search


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MMsINC code: MMs02845795

Type: Ionized
Formula: C₁₆H₁₁ClNO₃-

SMILES:

Clc1ccccc1-c1oc2cc(ccc2n1)C(C(=O)[O-])C

InChI:

InChI=1/C16H12ClNO3/c1-9(16(19)20)10-6-7-13-14(8-10)21-15(18-13)11-4-2-3-5-12(11)17/h2-9H,1H3,(H,19,20)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8143 kcal/mol

Physical Properties
Molecular Weight: 300.721 g/mol	logS: -5.92793	SlogP: 3.0016	Reactive groups: 0

Topological Properties
Globularity: 0.0442143	Sterimol/B1: 2.17598	Sterimol/B2: 3.82933	Sterimol/B3: 5.1335
Sterimol/B4: 5.3249	Sterimol/L: 15.925

Surface and Volume Properties
Accessible surface: 513.661	Positive charged surface: 243.076	Negative charged surface: 270.585	Volume: 267.5
Hydrophobic surface: 383.131	Hydrophilic surface: 130.53

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

search links for this molecule:

Parent related molecule:

MMs02845794
PUBCHEM-ZINC02005447