MMsINC Database Search


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MMsINC code: MMs00869753

Type: Ionized
Formula: C₁₅H₁₈NO₅-

SMILES:

O(C(=O)c1cc(NC(=O)CCC(=O)[O-])ccc1)CCCC

InChI:

InChI=1/C15H19NO5/c1-2-3-9-21-15(20)11-5-4-6-12(10-11)16-13(17)7-8-14(18)19/h4-6,10H,2-3,7-9H2,1H3,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2932 kcal/mol

Physical Properties
Molecular Weight: 292.311 g/mol	logS: -3.03303	SlogP: 1.1121	Reactive groups: 0

Topological Properties
Globularity: 0.00974032	Sterimol/B1: 2.37967	Sterimol/B2: 2.38176	Sterimol/B3: 3.85938
Sterimol/B4: 5.83769	Sterimol/L: 20.0832

Surface and Volume Properties
Accessible surface: 576.375	Positive charged surface: 355.54	Negative charged surface: 220.835	Volume: 281.375
Hydrophobic surface: 370.306	Hydrophilic surface: 206.069

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:

MMs00869752
CHEMDIV-ZINC02024062