MMsINC Database Search


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MMsINC code: MMs02892502

Type: Neutral
Formula: C₁₂H₁₃NO₄

SMILES:

O(C)c1ccccc1N1CCC(C(O)=O)C1=O

InChI:

InChI=1/C12H13NO4/c1-17-10-5-3-2-4-9(10)13-7-6-8(11(13)14)12(15)16/h2-5,8H,6-7H2,1H3,(H,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5124 kcal/mol

Physical Properties
Molecular Weight: 235.239 g/mol	logS: -1.63429	SlogP: 1.1327	Reactive groups: 0

Topological Properties
Globularity: 0.161681	Sterimol/B1: 2.52742	Sterimol/B2: 3.60098	Sterimol/B3: 4.08882
Sterimol/B4: 7.47022	Sterimol/L: 12.1703

Surface and Volume Properties
Accessible surface: 444.721	Positive charged surface: 303.881	Negative charged surface: 140.839	Volume: 217
Hydrophobic surface: 323.2	Hydrophilic surface: 121.521

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02892503
PUBCHEM-ZINC02520432