MMsINC Database Search


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MMsINC code: MMs01207761

Type: Ionized
Formula: C₁₈H₁₅ClNO₂-

SMILES:

Clc1cc2c([nH]cc2C(CC(=O)[O-])c2ccc(cc2)C)cc1

InChI:

InChI=1/C18H16ClNO2/c1-11-2-4-12(5-3-11)14(9-18(21)22)16-10-20-17-7-6-13(19)8-15(16)17/h2-8,10,14,20H,9H2,1H3,(H,21,22)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2946 kcal/mol

Physical Properties
Molecular Weight: 312.776 g/mol	logS: -4.69869	SlogP: 3.40162	Reactive groups: 0

Topological Properties
Globularity: 0.179958	Sterimol/B1: 2.36903	Sterimol/B2: 4.57513	Sterimol/B3: 4.62843
Sterimol/B4: 7.46953	Sterimol/L: 14.4517

Surface and Volume Properties
Accessible surface: 541.497	Positive charged surface: 257.812	Negative charged surface: 281.5	Volume: 293.375
Hydrophobic surface: 419.47	Hydrophilic surface: 122.027

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

MMs01207760
COMGENEX-ZINC06775578