MMsINC Database Search


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MMsINC code: MMs02906380

Type: Neutral
Formula: C₁₉H₃₁NO₃

SMILES:

O(CC)c1cc(ccc1OCCCC)CCC(=O)NC(CC)C

InChI:

InChI=1/C19H31NO3/c1-5-8-13-23-17-11-9-16(14-18(17)22-7-3)10-12-19(21)20-15(4)6-2/h9,11,14-15H,5-8,10,12-13H2,1-4H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4028 kcal/mol

Physical Properties
Molecular Weight: 321.461 g/mol	logS: -3.80276	SlogP: 4.11147	Reactive groups: 0

Topological Properties
Globularity: 0.0353536	Sterimol/B1: 2.81581	Sterimol/B2: 2.84263	Sterimol/B3: 4.30143
Sterimol/B4: 9.24587	Sterimol/L: 19.8204

Surface and Volume Properties
Accessible surface: 690.178	Positive charged surface: 512.495	Negative charged surface: 177.683	Volume: 352.375
Hydrophobic surface: 556.132	Hydrophilic surface: 134.046

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.