MMsINC Database Search


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MMsINC code: MMs03227788

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

O(C(=O)CNC(=O)Cc1ccccc1)C

InChI:

InChI=1/C11H13NO3/c1-15-11(14)8-12-10(13)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9017 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -2.00065	SlogP: 0.51827	Reactive groups: 1

Topological Properties
Globularity: 0.0504969	Sterimol/B1: 2.65003	Sterimol/B2: 3.45724	Sterimol/B3: 3.61889
Sterimol/B4: 3.62055	Sterimol/L: 15.7608

Surface and Volume Properties
Accessible surface: 441.098	Positive charged surface: 306.331	Negative charged surface: 134.766	Volume: 204.75
Hydrophobic surface: 346.818	Hydrophilic surface: 94.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.