MMsINC Database Search


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MMsINC code: MMs01672304

Type: Neutral
Formula: C₁₈H₃₀NO₃+

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7405 kcal/mol

Physical Properties
Molecular Weight: 308.442 g/mol	logS: -2.79035	SlogP: 1.70147	Reactive groups: 1

Topological Properties
Globularity: 0.018998	Sterimol/B1: 2.92161	Sterimol/B2: 2.93254	Sterimol/B3: 3.68117
Sterimol/B4: 4.51733	Sterimol/L: 24.4237

Surface and Volume Properties
Accessible surface: 670.526	Positive charged surface: 497.28	Negative charged surface: 173.245	Volume: 336.25
Hydrophobic surface: 541.266	Hydrophilic surface: 129.26

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

MMs01672305
ENAMINE-ZINC06552508