MMsINC Database Search


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MMsINC code: MMs02459047

Type: Neutral
Formula: C₁₇H₁₆O₂

SMILES:

OC1(CC(O)C=C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H16O2/c18-15-11-16(13-7-3-1-4-8-13)17(19,12-15)14-9-5-2-6-10-14/h1-11,15,18-19H,12H2/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0725 kcal/mol

Physical Properties
Molecular Weight: 252.313 g/mol	logS: -3.58728	SlogP: 3.0339	Reactive groups: 0

Topological Properties
Globularity: 0.245607	Sterimol/B1: 3.02017	Sterimol/B2: 3.65285	Sterimol/B3: 4.30788
Sterimol/B4: 6.83758	Sterimol/L: 11.8866

Surface and Volume Properties
Accessible surface: 467.869	Positive charged surface: 285.251	Negative charged surface: 182.618	Volume: 255.875
Hydrophobic surface: 390.698	Hydrophilic surface: 77.171

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.