MMsINC Database Search


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MMsINC code: MMs02599271

Type: Ionized
Formula: C₁₅H₁₃ClNO₂-

SMILES:

Clc1ccc(cc1)CCNc1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H14ClNO2/c16-12-7-5-11(6-8-12)9-10-17-14-4-2-1-3-13(14)15(18)19/h1-8,17H,9-10H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1445 kcal/mol

Physical Properties
Molecular Weight: 274.727 g/mol	logS: -3.97485	SlogP: 2.35807	Reactive groups: 0

Topological Properties
Globularity: 0.0649057	Sterimol/B1: 3.31573	Sterimol/B2: 3.63963	Sterimol/B3: 3.64709
Sterimol/B4: 6.00779	Sterimol/L: 16.1474

Surface and Volume Properties
Accessible surface: 510.088	Positive charged surface: 236.148	Negative charged surface: 273.94	Volume: 256.125
Hydrophobic surface: 424.437	Hydrophilic surface: 85.651

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

MMs02599270
OTAVA-ZINC05520615