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MMsINC code: MMs03305662

Type: Ionized
Formula: C₂₄H₃₂NO₃+

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)CC[NH+](CCC)C1CCCC1

InChI:

InChI=1/C24H31NO3/c1-2-17-25(22-15-9-10-16-22)18-19-28-23(26)24(27,20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,22,27H,2,9-10,15-19H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9948 kcal/mol

Physical Properties
Molecular Weight: 382.524 g/mol	logS: -4.69037	SlogP: 3.0147	Reactive groups: 0

Topological Properties
Globularity: 0.289838	Sterimol/B1: 2.18965	Sterimol/B2: 5.14625	Sterimol/B3: 5.21577
Sterimol/B4: 9.39999	Sterimol/L: 13.745

Surface and Volume Properties
Accessible surface: 647.352	Positive charged surface: 438.903	Negative charged surface: 208.448	Volume: 407.125
Hydrophobic surface: 591.188	Hydrophilic surface: 56.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs03305661
PUBCHEM-ZINC05554996