MMsINC Database Search


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MMsINC code: MMs03070272

Type: Neutral
Formula: C₁₈H₁₆ClNO₃

SMILES:

Clc1cc(-c2[nH]c3c(cc(cc3)C)c2CC(O)=O)c(OC)cc1

InChI:

InChI=1/C18H16ClNO3/c1-10-3-5-15-12(7-10)13(9-17(21)22)18(20-15)14-8-11(19)4-6-16(14)23-2/h3-8,20H,9H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2106 kcal/mol

Physical Properties
Molecular Weight: 329.783 g/mol	logS: -5.35942	SlogP: 4.43239	Reactive groups: 0

Topological Properties
Globularity: 0.107095	Sterimol/B1: 3.48228	Sterimol/B2: 4.04846	Sterimol/B3: 4.93361
Sterimol/B4: 6.25965	Sterimol/L: 14.8963

Surface and Volume Properties
Accessible surface: 547.659	Positive charged surface: 311.677	Negative charged surface: 232.043	Volume: 301.25
Hydrophobic surface: 457.137	Hydrophilic surface: 90.522

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.