MMsINC Database Search


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MMsINC code: MMs02220475

Type: Neutral
Formula: C₁₇H₁₆O₂

SMILES:

O1CC(C(CC1=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H16O2/c18-17-11-15(13-7-3-1-4-8-13)16(12-19-17)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7147 kcal/mol

Physical Properties
Molecular Weight: 252.313 g/mol	logS: -3.43733	SlogP: 3.5009	Reactive groups: 0

Topological Properties
Globularity: 0.32913	Sterimol/B1: 2.51578	Sterimol/B2: 3.73476	Sterimol/B3: 3.83168
Sterimol/B4: 8.48392	Sterimol/L: 12.0413

Surface and Volume Properties
Accessible surface: 463.225	Positive charged surface: 274.044	Negative charged surface: 189.181	Volume: 255.25
Hydrophobic surface: 395.356	Hydrophilic surface: 67.869

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.