MMsINC Database Search


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MMsINC code: MMs03547316

Type: Neutral
Formula: C₁₇H₁₈O₂

SMILES:

OC1C2CC(O)c3c(C2CC1)ccc1c3cccc1

InChI:

InChI=1/C17H18O2/c18-15-8-7-12-13-6-5-10-3-1-2-4-11(10)17(13)16(19)9-14(12)15/h1-6,12,14-16,18-19H,7-9H2/t12-,14+,15+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7879 kcal/mol

Physical Properties
Molecular Weight: 254.329 g/mol	logS: -3.72015	SlogP: 3.2269	Reactive groups: 0

Topological Properties
Globularity: 0.0640339	Sterimol/B1: 3.15071	Sterimol/B2: 3.33625	Sterimol/B3: 4.65093
Sterimol/B4: 4.79795	Sterimol/L: 14.108

Surface and Volume Properties
Accessible surface: 461.426	Positive charged surface: 299.54	Negative charged surface: 150.814	Volume: 252.875
Hydrophobic surface: 378.759	Hydrophilic surface: 82.667

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.