MMsINC Database Search


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MMsINC code: MMs02181273

Type: Neutral
Formula: C₁₇H₁₄O₂

SMILES:

O1C=CC(Cc2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C17H14O2/c18-17-16-9-5-4-8-15(16)12-14(10-11-19-17)13-6-2-1-3-7-13/h1-11,14H,12H2/b11-10-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.881 kcal/mol

Physical Properties
Molecular Weight: 250.297 g/mol	logS: -4.1489	SlogP: 3.69697	Reactive groups: 0

Topological Properties
Globularity: 0.121905	Sterimol/B1: 2.79205	Sterimol/B2: 3.93077	Sterimol/B3: 4.35691
Sterimol/B4: 4.77201	Sterimol/L: 13.7042

Surface and Volume Properties
Accessible surface: 450.593	Positive charged surface: 247.432	Negative charged surface: 203.162	Volume: 246
Hydrophobic surface: 405.593	Hydrophilic surface: 45

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.