MMsINC Database Search


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MMsINC code: MMs02091410

Type: Neutral
Formula: C₁₇H₁₄O₂

SMILES:

O1c2c(ccc(c2)C)C(C)=C(c2ccccc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8573 kcal/mol

Physical Properties
Molecular Weight: 250.297 g/mol	logS: -5.35281	SlogP: 3.84472	Reactive groups: 0

Topological Properties
Globularity: 0.0485319	Sterimol/B1: 3.08566	Sterimol/B2: 3.26262	Sterimol/B3: 3.88762
Sterimol/B4: 4.56608	Sterimol/L: 15.2772

Surface and Volume Properties
Accessible surface: 476.713	Positive charged surface: 260.412	Negative charged surface: 216.301	Volume: 251.25
Hydrophobic surface: 419.967	Hydrophilic surface: 56.746

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.