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MMsINC code: MMs01689352

Type: Neutral
Formula: C₁₈H₃₀NO₃+

SMILES:

O(CC(O)C[NH2+]C(CC)CC)c1ccc(cc1)CCC(=O)C

InChI:

InChI=1/C18H29NO3/c1-4-16(5-2)19-12-17(21)13-22-18-10-8-15(9-11-18)7-6-14(3)20/h8-11,16-17,19,21H,4-7,12-13H2,1-3H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.733 kcal/mol

Physical Properties
Molecular Weight: 308.442 g/mol	logS: -2.28889	SlogP: 1.69987	Reactive groups: 1

Topological Properties
Globularity: 0.0433665	Sterimol/B1: 2.23816	Sterimol/B2: 2.89313	Sterimol/B3: 4.76288
Sterimol/B4: 7.36913	Sterimol/L: 19.9088

Surface and Volume Properties
Accessible surface: 637.216	Positive charged surface: 458.817	Negative charged surface: 178.399	Volume: 336.25
Hydrophobic surface: 510.542	Hydrophilic surface: 126.674

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01689353
ENAMINE-ZINC06647073