MMsINC Database Search


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MMsINC code: MMs03077316

Type: Ionized
Formula: C₁₅H₃₂NO₅+

SMILES:

OC1C(O)C(O)C[NH+](CCCCCCOCCC)C1CO

InChI:

InChI=1/C15H31NO5/c1-2-8-21-9-6-4-3-5-7-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3/p+1/t12-,13+,14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1578 kcal/mol

Physical Properties
Molecular Weight: 306.423 g/mol	logS: -0.28142	SlogP: -1.6845	Reactive groups: 0

Topological Properties
Globularity: 0.0271977	Sterimol/B1: 3.19264	Sterimol/B2: 3.33447	Sterimol/B3: 4.64933
Sterimol/B4: 4.80596	Sterimol/L: 20.5503

Surface and Volume Properties
Accessible surface: 628.587	Positive charged surface: 520.258	Negative charged surface: 108.329	Volume: 317
Hydrophobic surface: 431.758	Hydrophilic surface: 196.829

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs03077315
PUBCHEM-ZINC03825455