MMsINC Database Search


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MMsINC code: MMs02402931

Type: Neutral
Formula: C₁₃H₁₃NO₃

SMILES:

O=C1C(C(=O)C)C(=O)NC1Cc1ccccc1

InChI:

InChI=1/C13H13NO3/c1-8(15)11-12(16)10(14-13(11)17)7-9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3,(H,14,17)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4354 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -2.16786	SlogP: 0.50177	Reactive groups: 0

Topological Properties
Globularity: 0.0622118	Sterimol/B1: 2.82158	Sterimol/B2: 3.63741	Sterimol/B3: 3.7285
Sterimol/B4: 4.46811	Sterimol/L: 14.2996

Surface and Volume Properties
Accessible surface: 437.751	Positive charged surface: 235.82	Negative charged surface: 201.932	Volume: 218.875
Hydrophobic surface: 312.266	Hydrophilic surface: 125.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02402934
NCID-ZINC04771977