MMsINC Database Search


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MMsINC code: MMs02355173

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(C(=O)C)CCc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7031 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.30936	SlogP: 2.10059	Reactive groups: 0

Topological Properties
Globularity: 0.0560026	Sterimol/B1: 2.95403	Sterimol/B2: 3.61639	Sterimol/B3: 3.61961
Sterimol/B4: 3.79546	Sterimol/L: 14.4104

Surface and Volume Properties
Accessible surface: 422.308	Positive charged surface: 260.8	Negative charged surface: 161.508	Volume: 191.125
Hydrophobic surface: 373.537	Hydrophilic surface: 48.771

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.