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MMsINC code: MMs00577019

Type: Ionized
Formula: C₁₅H₁₇NO₅-2

SMILES:

O=C([O-])c1ccccc1NC(=O)CCC(C(C)C)C(=O)[O-]

InChI:

InChI=1/C15H19NO5/c1-9(2)10(14(18)19)7-8-13(17)16-12-6-4-3-5-11(12)15(20)21/h3-6,9-10H,7-8H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)/p-2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2925 kcal/mol

Physical Properties
Molecular Weight: 291.303 g/mol	logS: -3.27093	SlogP: -0.2091	Reactive groups: 0

Topological Properties
Globularity: 0.0615045	Sterimol/B1: 2.24336	Sterimol/B2: 3.17592	Sterimol/B3: 4.27038
Sterimol/B4: 6.23473	Sterimol/L: 15.3955

Surface and Volume Properties
Accessible surface: 520.159	Positive charged surface: 268.308	Negative charged surface: 251.851	Volume: 273.25
Hydrophobic surface: 310.294	Hydrophilic surface: 209.865

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

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:

MMs00577018
CHEMBLOCK-ZINC04751913