MMsINC Database Search


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MMsINC code: MMs00047331

Type: Neutral
Formula: C₁₇H₁₃ClO₂

SMILES:

Clc1ccc(cc1)C1OC12CCc1c(cccc1)C2=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0864 kcal/mol

Physical Properties
Molecular Weight: 284.742 g/mol	logS: -4.8691	SlogP: 4.07467	Reactive groups: 1

Topological Properties
Globularity: 0.118472	Sterimol/B1: 2.74868	Sterimol/B2: 3.48419	Sterimol/B3: 3.84118
Sterimol/B4: 6.15006	Sterimol/L: 14.7356

Surface and Volume Properties
Accessible surface: 487.515	Positive charged surface: 228.841	Negative charged surface: 258.674	Volume: 263.625
Hydrophobic surface: 435.48	Hydrophilic surface: 52.035

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.