MMsINC Database Search


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MMsINC code: MMs02741868

Type: Neutral
Formula: C₁₇H₁₄O₂

SMILES:

O1c2c(cccc2)C(=O)C=C1CCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1151 kcal/mol

Physical Properties
Molecular Weight: 250.297 g/mol	logS: -4.49188	SlogP: 3.77837	Reactive groups: 1

Topological Properties
Globularity: 0.0178739	Sterimol/B1: 2.73292	Sterimol/B2: 2.76898	Sterimol/B3: 3.77249
Sterimol/B4: 5.15347	Sterimol/L: 16.3195

Surface and Volume Properties
Accessible surface: 496.312	Positive charged surface: 267.799	Negative charged surface: 228.513	Volume: 251
Hydrophobic surface: 452.893	Hydrophilic surface: 43.419

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.