MMsINC Database Search


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MMsINC code: MMs02091326

Type: Neutral
Formula: C₁₇H₁₄O₂

SMILES:

O1c2c(cc(cc2)C)C(=O)C=C1c1cc(ccc1)C

InChI:

InChI=1/C17H14O2/c1-11-4-3-5-13(8-11)17-10-15(18)14-9-12(2)6-7-16(14)19-17/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9891 kcal/mol

Physical Properties
Molecular Weight: 250.297 g/mol	logS: -5.49633	SlogP: 3.91964	Reactive groups: 1

Topological Properties
Globularity: 0.0065314	Sterimol/B1: 2.20644	Sterimol/B2: 2.51203	Sterimol/B3: 2.51328
Sterimol/B4: 6.97123	Sterimol/L: 15.1262

Surface and Volume Properties
Accessible surface: 485.578	Positive charged surface: 266.853	Negative charged surface: 218.725	Volume: 254.75
Hydrophobic surface: 443.752	Hydrophilic surface: 41.826

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.