MMsINC Database Search


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MMsINC code: MMs00789414

Type: Neutral
Formula: C₁₄H₁₃NO₄

SMILES:

o1cccc1C(NC(=O)c1ccccc1)CC(O)=O

InChI:

InChI=1/C14H13NO4/c16-13(17)9-11(12-7-4-8-19-12)15-14(18)10-5-2-1-3-6-10/h1-8,11H,9H2,(H,15,18)(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7755 kcal/mol

Physical Properties
Molecular Weight: 259.261 g/mol	logS: -2.92824	SlogP: 2.3209	Reactive groups: 0

Topological Properties
Globularity: 0.129714	Sterimol/B1: 3.1962	Sterimol/B2: 3.89342	Sterimol/B3: 4.30932
Sterimol/B4: 6.60296	Sterimol/L: 13.3117

Surface and Volume Properties
Accessible surface: 490.035	Positive charged surface: 255.513	Negative charged surface: 234.521	Volume: 241.375
Hydrophobic surface: 365.828	Hydrophilic surface: 124.207

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

MMs00789415
CHEMBRIDGE-ZINC04810885