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MMsINC code: MMs01714474

Type: Ionized
Formula: C₁₉H₃₂NO₅+

SMILES:

O1CCCC1COCC(O)C[NH+](Cc1cc(OC)c(OCC)cc1)C

InChI:

InChI=1/C19H31NO5/c1-4-24-18-8-7-15(10-19(18)22-3)11-20(2)12-16(21)13-23-14-17-6-5-9-25-17/h7-8,10,16-17,21H,4-6,9,11-14H2,1-3H3/p+1/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8399 kcal/mol

Physical Properties
Molecular Weight: 354.467 g/mol	logS: -2.29503	SlogP: 0.9315	Reactive groups: 0

Topological Properties
Globularity: 0.0315518	Sterimol/B1: 2.56879	Sterimol/B2: 3.31729	Sterimol/B3: 3.69352
Sterimol/B4: 9.19627	Sterimol/L: 19.4739

Surface and Volume Properties
Accessible surface: 698.975	Positive charged surface: 596.335	Negative charged surface: 102.64	Volume: 366.75
Hydrophobic surface: 598.257	Hydrophilic surface: 100.718

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01714473
ENAMINE-ZINC06939297