MMsINC Database Search


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MMsINC code: MMs02269491

Type: Neutral
Formula: C₁₇H₁₄O₂

SMILES:

Oc1cc2c(c3CCC4CC(=O)C=C4c3cc2)cc1

InChI:

InChI=1/C17H14O2/c18-12-3-6-14-10(7-12)1-5-16-15(14)4-2-11-8-13(19)9-17(11)16/h1,3,5-7,9,11,18H,2,4,8H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8879 kcal/mol

Physical Properties
Molecular Weight: 250.297 g/mol	logS: -4.52091	SlogP: 3.46397	Reactive groups: 1

Topological Properties
Globularity: 0.0271176	Sterimol/B1: 2.45535	Sterimol/B2: 2.91176	Sterimol/B3: 3.01476
Sterimol/B4: 6.32173	Sterimol/L: 14.5167

Surface and Volume Properties
Accessible surface: 448.324	Positive charged surface: 257.603	Negative charged surface: 179.65	Volume: 240.125
Hydrophobic surface: 346.266	Hydrophilic surface: 102.058

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.