MMsINC Database Search


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MMsINC code: MMs02177505

Type: Neutral
Formula: C₁₇H₂₀O₂

SMILES:

OC(C(CCCO)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H20O2/c18-13-7-12-16(14-8-3-1-4-9-14)17(19)15-10-5-2-6-11-15/h1-6,8-11,16-19H,7,12-13H2/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.623 kcal/mol

Physical Properties
Molecular Weight: 256.345 g/mol	logS: -3.06083	SlogP: 3.3718	Reactive groups: 0

Topological Properties
Globularity: 0.181023	Sterimol/B1: 2.93733	Sterimol/B2: 3.57158	Sterimol/B3: 3.86784
Sterimol/B4: 8.10775	Sterimol/L: 14.1307

Surface and Volume Properties
Accessible surface: 508.434	Positive charged surface: 319.836	Negative charged surface: 188.599	Volume: 271
Hydrophobic surface: 421.595	Hydrophilic surface: 86.839

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.