MMsINC Database Search


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MMsINC code: MMs02440406

Type: Tautomer
Formula: C₁₇H₁₃ClO₂

SMILES:

Clc1ccc(cc1)C1C(=O)CCc2c(cccc2)C1=O

InChI:

InChI=1/C17H13ClO2/c18-13-8-5-12(6-9-13)16-15(19)10-7-11-3-1-2-4-14(11)17(16)20/h1-6,8-9,16H,7,10H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0873 kcal/mol

Physical Properties
Molecular Weight: 284.742 g/mol	logS: -4.52515	SlogP: 3.82177	Reactive groups: 0

Topological Properties
Globularity: 0.446137	Sterimol/B1: 3.05035	Sterimol/B2: 5.09025	Sterimol/B3: 5.31966
Sterimol/B4: 5.90817	Sterimol/L: 10.5574

Surface and Volume Properties
Accessible surface: 456.381	Positive charged surface: 208.293	Negative charged surface: 248.089	Volume: 258.5
Hydrophobic surface: 389.439	Hydrophilic surface: 66.942

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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:

MMs02440404
NCID-ZINC05104063