MMsINC Database Search


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MMsINC code: MMs02349129

Type: Neutral
Formula: C₁₅H₁₅NO₅

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)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7362 kcal/mol

Physical Properties
Molecular Weight: 289.287 g/mol	logS: -2.34876	SlogP: 0.9646	Reactive groups: 1

Topological Properties
Globularity: 0.059849	Sterimol/B1: 2.88944	Sterimol/B2: 2.92912	Sterimol/B3: 3.7817
Sterimol/B4: 7.48663	Sterimol/L: 15.512

Surface and Volume Properties
Accessible surface: 523.628	Positive charged surface: 319.454	Negative charged surface: 204.174	Volume: 265
Hydrophobic surface: 323.447	Hydrophilic surface: 200.181

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02349130
NCID-ZINC01725288