MMsINC Database Search


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MMsINC code: MMs00003582

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(C(=O)CCc1ccccc1)CC

InChI:

InChI=1/C11H14O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4804 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.03721	SlogP: 2.18227	Reactive groups: 1

Topological Properties
Globularity: 0.058864	Sterimol/B1: 2.10827	Sterimol/B2: 3.61651	Sterimol/B3: 3.62132
Sterimol/B4: 4.22339	Sterimol/L: 14.7712

Surface and Volume Properties
Accessible surface: 419.161	Positive charged surface: 272.744	Negative charged surface: 146.417	Volume: 189.125
Hydrophobic surface: 354.507	Hydrophilic surface: 64.654

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