MMsINC Database Search


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MMsINC code: MMs03547003

Type: Neutral
Formula: C₁₈H₁₆O₂

SMILES:

OC1CCc2c(c3c(c4c2cccc4)cccc3)C1O

InChI:

InChI=1/C18H16O2/c19-16-10-9-15-13-7-2-1-5-11(13)12-6-3-4-8-14(12)17(15)18(16)20/h1-8,16,18-20H,9-10H2/t16-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.203 kcal/mol

Physical Properties
Molecular Weight: 264.324 g/mol	logS: -5.09476	SlogP: 3.42897	Reactive groups: 0

Topological Properties
Globularity: 0.0351012	Sterimol/B1: 2.76558	Sterimol/B2: 3.12265	Sterimol/B3: 3.48116
Sterimol/B4: 8.35735	Sterimol/L: 12.5722

Surface and Volume Properties
Accessible surface: 464.591	Positive charged surface: 264.656	Negative charged surface: 177.792	Volume: 258
Hydrophobic surface: 387.46	Hydrophilic surface: 77.131

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.