MMsINC Database Search


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MMsINC code: MMs03547425

Type: Neutral
Formula: C₁₈H₁₆O₂

SMILES:

OC1CCc2c(cc3c(c4c(cc3)cccc4)c2)C1O

InChI:

InChI=1/C18H16O2/c19-17-8-7-13-9-15-12(10-16(13)18(17)20)6-5-11-3-1-2-4-14(11)15/h1-6,9-10,17-20H,7-8H2/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7873 kcal/mol

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

Topological Properties
Globularity: 0.0202686	Sterimol/B1: 2.82018	Sterimol/B2: 3.0653	Sterimol/B3: 3.54814
Sterimol/B4: 5.73524	Sterimol/L: 15.0386

Surface and Volume Properties
Accessible surface: 476.87	Positive charged surface: 266.295	Negative charged surface: 188.432	Volume: 260.5
Hydrophobic surface: 389.463	Hydrophilic surface: 87.407

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.