MMsINC Database Search


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MMsINC code: MMs02497480

Type: Neutral
Formula: C₁₇H₃₂O₂

SMILES:

OC1CCC2C(CCC(C2)CCCCCC)C1CO

InChI:

InChI=1/C17H32O2/c1-2-3-4-5-6-13-7-9-15-14(11-13)8-10-17(19)16(15)12-18/h13-19H,2-12H2,1H3/t13-,14-,15+,16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1274 kcal/mol

Physical Properties
Molecular Weight: 268.441 g/mol	logS: -5.58132	SlogP: 3.7525	Reactive groups: 0

Topological Properties
Globularity: 0.0746275	Sterimol/B1: 3.36273	Sterimol/B2: 4.18997	Sterimol/B3: 4.57515
Sterimol/B4: 5.10074	Sterimol/L: 17.1882

Surface and Volume Properties
Accessible surface: 544.8	Positive charged surface: 447.012	Negative charged surface: 97.7882	Volume: 296.375
Hydrophobic surface: 436.836	Hydrophilic surface: 107.964

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.