MMsINC Database Search


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MMsINC code: MMs03832492

Type: Ionized
Formula: C₁₄H₁₆NO₄-

SMILES:

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

InChI:

InChI=1/C14H17NO4/c1-3-8-19-12-6-4-11(5-7-12)9-13(14(17)18)15-10(2)16/h4-7,9H,3,8H2,1-2H3,(H,15,16)(H,17,18)/p-1/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4618 kcal/mol

Physical Properties
Molecular Weight: 262.285 g/mol	logS: -2.94539	SlogP: 0.7023	Reactive groups: 0

Topological Properties
Globularity: 0.0639658	Sterimol/B1: 3.27321	Sterimol/B2: 4.08596	Sterimol/B3: 4.18656
Sterimol/B4: 5.11092	Sterimol/L: 15.9637

Surface and Volume Properties
Accessible surface: 532.377	Positive charged surface: 310.361	Negative charged surface: 222.016	Volume: 255.625
Hydrophobic surface: 382.259	Hydrophilic surface: 150.118

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:

MMs03832491
PUBCHEM-ZINC06636252