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MMsINC code: MMs00467690

Type: Ionized
Formula: C₁₅H₁₄ClN₂O₃-

SMILES:

ClCC(=O)N1CCc2c([nH]c3c2cccc3)C1(C(=O)[O-])C

InChI:

InChI=1/C15H15ClN2O3/c1-15(14(20)21)13-10(6-7-18(15)12(19)8-16)9-4-2-3-5-11(9)17-13/h2-5,17H,6-8H2,1H3,(H,20,21)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7213 kcal/mol

Physical Properties
Molecular Weight: 305.741 g/mol	logS: -3.40049	SlogP: 1.06797	Reactive groups: 1

Topological Properties
Globularity: 0.0814511	Sterimol/B1: 2.42443	Sterimol/B2: 2.9132	Sterimol/B3: 5.40322
Sterimol/B4: 6.19377	Sterimol/L: 15.3615

Surface and Volume Properties
Accessible surface: 492.941	Positive charged surface: 246.024	Negative charged surface: 241.308	Volume: 268.75
Hydrophobic surface: 308.972	Hydrophilic surface: 183.969

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs00467689
AURORAFEINCHEMIE-ZINC04084137