MMsINC Database Search


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MMsINC code: MMs03031009

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

O(CC=C)c1ccc(cc1)C(=O)CC

InChI:

InChI=1/C12H14O2/c1-3-9-14-11-7-5-10(6-8-11)12(13)4-2/h3,5-8H,1,4,9H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0646 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.44553	SlogP: 2.8441	Reactive groups: 0

Topological Properties
Globularity: 0.019887	Sterimol/B1: 2.45876	Sterimol/B2: 2.48019	Sterimol/B3: 2.70828
Sterimol/B4: 5.04447	Sterimol/L: 15.3104

Surface and Volume Properties
Accessible surface: 428.933	Positive charged surface: 261.68	Negative charged surface: 167.253	Volume: 202
Hydrophobic surface: 309.351	Hydrophilic surface: 119.582

Pharmacophoric Properties
Hydrogen bond donors: 0	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.