MMsINC Database Search


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MMsINC code: MMs03250137

Type: Neutral
Formula: C₁₄H₁₄O₂

SMILES:

O=C1c2c(cccc2)C(=O)C=C1CC(C)C

InChI:

InChI=1/C14H14O2/c1-9(2)7-10-8-13(15)11-5-3-4-6-12(11)14(10)16/h3-6,8-9H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8244 kcal/mol

Physical Properties
Molecular Weight: 214.264 g/mol	logS: -4.21197	SlogP: 3.0381	Reactive groups: 1

Topological Properties
Globularity: 0.0573588	Sterimol/B1: 3.06932	Sterimol/B2: 3.24407	Sterimol/B3: 4.03012
Sterimol/B4: 4.79745	Sterimol/L: 13.2904

Surface and Volume Properties
Accessible surface: 422.524	Positive charged surface: 247.521	Negative charged surface: 175.002	Volume: 218
Hydrophobic surface: 318.592	Hydrophilic surface: 103.932

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.