MMsINC Database Search


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MMsINC code: MMs02187641

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

O(C)c1ccc(cc1)/C(=C\C(=O)C)/C

InChI:

InChI=1/C12H14O2/c1-9(8-10(2)13)11-4-6-12(14-3)7-5-11/h4-8H,1-3H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7089 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.58375	SlogP: 2.6875	Reactive groups: 1

Topological Properties
Globularity: 0.0720944	Sterimol/B1: 2.32795	Sterimol/B2: 2.53707	Sterimol/B3: 4.02357
Sterimol/B4: 5.6811	Sterimol/L: 14.3685

Surface and Volume Properties
Accessible surface: 421.908	Positive charged surface: 282.233	Negative charged surface: 139.675	Volume: 202.25
Hydrophobic surface: 382.098	Hydrophilic surface: 39.81

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.