MMsINC Database Search


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MMsINC code: MMs02349130

Type: Ionized
Formula: C₁₅H₁₄NO₅-

SMILES:

O(C)c1ccc(cc1)\C=C\1/CN(CCC(=O)[O-])C(=O)C/1=O

InChI:

InChI=1/C15H15NO5/c1-21-12-4-2-10(3-5-12)8-11-9-16(7-6-13(17)18)15(20)14(11)19/h2-5,8H,6-7,9H2,1H3,(H,17,18)/p-1/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9185 kcal/mol

Physical Properties
Molecular Weight: 288.279 g/mol	logS: -2.60921	SlogP: -0.3701	Reactive groups: 1

Topological Properties
Globularity: 0.0838397	Sterimol/B1: 3.29137	Sterimol/B2: 3.43746	Sterimol/B3: 4.2814
Sterimol/B4: 7.10842	Sterimol/L: 15.1158

Surface and Volume Properties
Accessible surface: 526.231	Positive charged surface: 310.171	Negative charged surface: 216.06	Volume: 263.5
Hydrophobic surface: 325.845	Hydrophilic surface: 200.386

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02349129
NCID-ZINC01725288