MMsINC Database Search


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MMsINC code: MMs00721126

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

OC(=O)c1ccccc1NC(=O)CCC

InChI:

InChI=1/C11H13NO3/c1-2-5-10(13)12-9-7-4-3-6-8(9)11(14)15/h3-4,6-7H,2,5H2,1H3,(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6199 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -2.28072	SlogP: 2.1234	Reactive groups: 0

Topological Properties
Globularity: 0.0229793	Sterimol/B1: 2.7914	Sterimol/B2: 2.80391	Sterimol/B3: 4.82792
Sterimol/B4: 4.96158	Sterimol/L: 13.3363

Surface and Volume Properties
Accessible surface: 422.855	Positive charged surface: 271.284	Negative charged surface: 151.571	Volume: 198.25
Hydrophobic surface: 279.176	Hydrophilic surface: 143.679

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

MMs00721127
CHEMBRIDGE-ZINC02825856