MMsINC Database Search


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MMsINC code: MMs03176602

Type: Ionized
Formula: C₁₄H₁₁ClNO₂-

SMILES:

Clc1cc(Nc2ccc(cc2)C)c(cc1)C(=O)[O-]

InChI:

InChI=1/C14H12ClNO2/c1-9-2-5-11(6-3-9)16-13-8-10(15)4-7-12(13)14(17)18/h2-8,16H,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0903 kcal/mol

Physical Properties
Molecular Weight: 260.7 g/mol	logS: -4.44326	SlogP: 2.75552	Reactive groups: 0

Topological Properties
Globularity: 0.0261166	Sterimol/B1: 2.62086	Sterimol/B2: 2.85106	Sterimol/B3: 5.09821
Sterimol/B4: 5.26346	Sterimol/L: 13.6913

Surface and Volume Properties
Accessible surface: 474.96	Positive charged surface: 210.354	Negative charged surface: 264.605	Volume: 239
Hydrophobic surface: 394.852	Hydrophilic surface: 80.108

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:

MMs03176601
PUBCHEM-ZINC04829592