MMsINC Database Search


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MMsINC code: MMs02675760

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

OC(=O)CNC(=O)Cc1cc2c(cc1)cccc2

InChI:

InChI=1/C14H13NO3/c16-13(15-9-14(17)18)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7H,8-9H2,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7056 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -3.4662	SlogP: 1.58307	Reactive groups: 0

Topological Properties
Globularity: 0.0549261	Sterimol/B1: 2.39903	Sterimol/B2: 3.76406	Sterimol/B3: 4.13413
Sterimol/B4: 4.63871	Sterimol/L: 16.3841

Surface and Volume Properties
Accessible surface: 480.803	Positive charged surface: 279.373	Negative charged surface: 190.359	Volume: 231
Hydrophobic surface: 329.265	Hydrophilic surface: 151.538

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

MMs02675761
PUBCHEM-ZINC00401323