MMsINC Database Search


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MMsINC code: MMs02874785

Type: Neutral
Formula: C₁₇H₂₀O

SMILES:

OCc1cc(ccc1)-c1ccc(cc1)CCCC

InChI:

InChI=1/C17H20O/c1-2-3-5-14-8-10-16(11-9-14)17-7-4-6-15(12-17)13-18/h4,6-12,18H,2-3,5,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5 kcal/mol

Physical Properties
Molecular Weight: 240.346 g/mol	logS: -5.60186	SlogP: 4.45487	Reactive groups: 0

Topological Properties
Globularity: 0.0389801	Sterimol/B1: 2.0699	Sterimol/B2: 3.506	Sterimol/B3: 4.42679
Sterimol/B4: 4.96371	Sterimol/L: 16.6786

Surface and Volume Properties
Accessible surface: 517.476	Positive charged surface: 323.694	Negative charged surface: 183.425	Volume: 265.625
Hydrophobic surface: 432.326	Hydrophilic surface: 85.15

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

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.