MMsINC Database Search


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MMsINC code: MMs02331204

Type: Neutral
Formula: C₁₄H₁₄O₂

SMILES:

O=C1c2c(cccc2)C(=O)C=C1C(C)(C)C

InChI:

InChI=1/C14H14O2/c1-14(2,3)11-8-12(15)9-6-4-5-7-10(9)13(11)16/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2902 kcal/mol

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

Topological Properties
Globularity: 0.082935	Sterimol/B1: 3.62344	Sterimol/B2: 3.62481	Sterimol/B3: 3.63792
Sterimol/B4: 5.21006	Sterimol/L: 12.5149

Surface and Volume Properties
Accessible surface: 410.814	Positive charged surface: 233.337	Negative charged surface: 177.478	Volume: 215.25
Hydrophobic surface: 301.16	Hydrophilic surface: 109.654

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.