MMsINC Database Search


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MMsINC code: MMs03540436

Type: Neutral
Formula: C₁₇H₁₆O₂

SMILES:

OC1C=Cc2c(ccc3c4CCCc4ccc23)C1O

InChI:

InChI=1/C17H16O2/c18-16-9-8-14-13-5-4-10-2-1-3-11(10)12(13)6-7-15(14)17(16)19/h4-9,16-19H,1-3H2/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1263 kcal/mol

Physical Properties
Molecular Weight: 252.313 g/mol	logS: -4.82048	SlogP: 2.84504	Reactive groups: 0

Topological Properties
Globularity: 0.0554003	Sterimol/B1: 2.4751	Sterimol/B2: 3.31379	Sterimol/B3: 3.74947
Sterimol/B4: 6.47877	Sterimol/L: 13.6533

Surface and Volume Properties
Accessible surface: 465.507	Positive charged surface: 298.665	Negative charged surface: 155.772	Volume: 248
Hydrophobic surface: 362.314	Hydrophilic surface: 103.193

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.