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MMsINC code: MMs03318448

Type: Ionized
Formula: C₁₇H₂₀NO₅-

SMILES:

O1c2c(OC1)cccc2C1N(CCCC)C(=O)CCC1C(=O)[O-]

InChI:

InChI=1/C17H21NO5/c1-2-3-9-18-14(19)8-7-12(17(20)21)15(18)11-5-4-6-13-16(11)23-10-22-13/h4-6,12,15H,2-3,7-10H2,1H3,(H,20,21)/p-1/t12-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2984 kcal/mol

Physical Properties
Molecular Weight: 318.349 g/mol	logS: -2.66962	SlogP: 1.3405	Reactive groups: 0

Topological Properties
Globularity: 0.385712	Sterimol/B1: 4.59724	Sterimol/B2: 4.81221	Sterimol/B3: 5.11138
Sterimol/B4: 6.1299	Sterimol/L: 13.4065

Surface and Volume Properties
Accessible surface: 520.188	Positive charged surface: 340.299	Negative charged surface: 179.889	Volume: 298.375
Hydrophobic surface: 365.154	Hydrophilic surface: 155.034

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

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:

MMs03318447
PUBCHEM-ZINC05596544