MMsINC Database Search


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MMsINC code: MMs03540797

Type: Neutral
Formula: C₂₀H₁₆O

SMILES:

OC1CCc2c(C1)cc1c3c4c(ccc23)cccc4cc1

InChI:

InChI=1/C20H16O/c21-16-7-9-17-15(11-16)10-14-5-4-12-2-1-3-13-6-8-18(17)20(14)19(12)13/h1-6,8,10,16,21H,7,9,11H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2129 kcal/mol

Physical Properties
Molecular Weight: 272.347 g/mol	logS: -6.68815	SlogP: 4.43354	Reactive groups: 0

Topological Properties
Globularity: 0.0201407	Sterimol/B1: 2.85496	Sterimol/B2: 3.04725	Sterimol/B3: 4.32744
Sterimol/B4: 5.75638	Sterimol/L: 14.8425

Surface and Volume Properties
Accessible surface: 481.506	Positive charged surface: 270.211	Negative charged surface: 178.082	Volume: 273
Hydrophobic surface: 431.213	Hydrophilic surface: 50.293

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.