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MMsINC code: MMs03070239

Type: Ionized
Formula: C₂₁H₂₂NO₄-

SMILES:

O(CC)c1cc(ccc1OCC)-c1[nH]c2c(cccc2C)c1CC(=O)[O-]

InChI:

InChI=1/C21H23NO4/c1-4-25-17-10-9-14(11-18(17)26-5-2)21-16(12-19(23)24)15-8-6-7-13(3)20(15)22-21/h6-11,22H,4-5,12H2,1-3H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6761 kcal/mol

Physical Properties
Molecular Weight: 352.41 g/mol	logS: -5.27693	SlogP: 3.23309	Reactive groups: 0

Topological Properties
Globularity: 0.0753275	Sterimol/B1: 2.97148	Sterimol/B2: 3.0346	Sterimol/B3: 4.89913
Sterimol/B4: 7.65649	Sterimol/L: 16.8703

Surface and Volume Properties
Accessible surface: 618.58	Positive charged surface: 382.06	Negative charged surface: 232.473	Volume: 347.75
Hydrophobic surface: 488.283	Hydrophilic surface: 130.297

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

MMs03070238
PUBCHEM-ZINC03752477