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PUBCHEM-ZINC05651493

MMsINC code: MMs03337728

Type: Ionized
Formula: C₂₃H₃₀NO₃+

SMILES:

O1CC[NH+](CCOC(=O)C(CC)c2ccccc2)C(C)C1c1ccccc1

InChI:

InChI=1/C23H29NO3/c1-3-21(19-10-6-4-7-11-19)23(25)27-17-15-24-14-16-26-22(18(24)2)20-12-8-5-9-13-20/h4-13,18,21-22H,3,14-17H2,1-2H3/p+1/t18-,21+,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5308 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 368.497 g/mol	logS: -4.80516	SlogP: 2.8638	Reactive groups: 0

Topological Properties
Globularity: 0.145891	Sterimol/B1: 2.93346	Sterimol/B2: 4.5004	Sterimol/B3: 5.56953
Sterimol/B4: 5.72119	Sterimol/L: 17.0074

Surface and Volume Properties
Accessible surface: 615.378	Positive charged surface: 430.91	Negative charged surface: 184.469	Volume: 392.5
Hydrophobic surface: 537.891	Hydrophilic surface: 77.487

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs03337727
PUBCHEM-ZINC05651493