MMsINC Database Search


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MMsINC code: MMs03452678

Type: Neutral
Formula: C₁₈H₁₆O₂

SMILES:

OC1CCc2c(ccc3c2ccc2c3cccc2)C1O

InChI:

InChI=1/C18H16O2/c19-17-10-9-15-14-6-5-11-3-1-2-4-12(11)13(14)7-8-16(15)18(17)20/h1-8,17-20H,9-10H2/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9724 kcal/mol

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

Topological Properties
Globularity: 0.020674	Sterimol/B1: 2.84126	Sterimol/B2: 3.0412	Sterimol/B3: 4.43135
Sterimol/B4: 4.5808	Sterimol/L: 15.0152

Surface and Volume Properties
Accessible surface: 473.332	Positive charged surface: 259.06	Negative charged surface: 192.13	Volume: 259.125
Hydrophobic surface: 384.978	Hydrophilic surface: 88.354

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.