MMsINC Database Search


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MMsINC code: MMs03345240

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO₂

SMILES:

Clc1cc(ccc1Cl)C(=O)Nc1cc(C)c(cc1O)C

InChI:

InChI=1/C15H13Cl2NO2/c1-8-5-13(14(19)6-9(8)2)18-15(20)10-3-4-11(16)12(17)7-10/h3-7,19H,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7983 kcal/mol

Physical Properties
Molecular Weight: 310.18 g/mol	logS: -5.40934	SlogP: 4.56814	Reactive groups: 0

Topological Properties
Globularity: 0.0205033	Sterimol/B1: 2.2629	Sterimol/B2: 2.73193	Sterimol/B3: 2.92738
Sterimol/B4: 6.81444	Sterimol/L: 16.3847

Surface and Volume Properties
Accessible surface: 521.399	Positive charged surface: 237.298	Negative charged surface: 284.101	Volume: 269
Hydrophobic surface: 443.103	Hydrophilic surface: 78.296

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.