MMsINC Database Search


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MMsINC code: MMs00021359

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

O(Cc1ccccc1)C(=O)C(C)=C

InChI:

InChI=1/C11H12O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4208 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -2.27979	SlogP: 2.5723	Reactive groups: 0

Topological Properties
Globularity: 0.113698	Sterimol/B1: 1.99188	Sterimol/B2: 3.61348	Sterimol/B3: 3.62653
Sterimol/B4: 5.36915	Sterimol/L: 13.2451

Surface and Volume Properties
Accessible surface: 410.045	Positive charged surface: 231.979	Negative charged surface: 178.066	Volume: 186.5
Hydrophobic surface: 331.019	Hydrophilic surface: 79.026

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.