MMsINC Database Search


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MMsINC code: MMs02238009

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

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

InChI:

InChI=1/C15H14O2/c1-3-7-11-10(4-2)14(16)12-8-5-6-9-13(12)15(11)17/h3,5-6,8-9H,1,4,7H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9687 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -4.19617	SlogP: 3.3483	Reactive groups: 1

Topological Properties
Globularity: 0.0871081	Sterimol/B1: 2.13285	Sterimol/B2: 2.34288	Sterimol/B3: 3.97668
Sterimol/B4: 7.55624	Sterimol/L: 12.0254

Surface and Volume Properties
Accessible surface: 439.46	Positive charged surface: 247.694	Negative charged surface: 191.766	Volume: 231
Hydrophobic surface: 317.008	Hydrophilic surface: 122.452

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.