MMsINC Database Search


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MMsINC code: MMs00867480

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

O(C(=O)C(=O)NCc1ccccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3602 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -2.26639	SlogP: 1.1323	Reactive groups: 0

Topological Properties
Globularity: 0.0621541	Sterimol/B1: 3.07959	Sterimol/B2: 3.6244	Sterimol/B3: 3.62843
Sterimol/B4: 3.76878	Sterimol/L: 15.5995

Surface and Volume Properties
Accessible surface: 449.862	Positive charged surface: 279.525	Negative charged surface: 170.338	Volume: 202.75
Hydrophobic surface: 322.873	Hydrophilic surface: 126.989

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.