MMsINC Database Search


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MMsINC code: MMs00021013

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(Cc1ccccc1)C(=O)NC(CO)C

InChI:

InChI=1/C11H15NO3/c1-9(7-13)12-11(14)15-8-10-5-3-2-4-6-10/h2-6,9,13H,7-8H2,1H3,(H,12,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8393 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.7325	SlogP: 1.56	Reactive groups: 0

Topological Properties
Globularity: 0.0771276	Sterimol/B1: 2.26382	Sterimol/B2: 3.2635	Sterimol/B3: 3.63081
Sterimol/B4: 5.00345	Sterimol/L: 14.3506

Surface and Volume Properties
Accessible surface: 452.571	Positive charged surface: 306.168	Negative charged surface: 146.403	Volume: 209.625
Hydrophobic surface: 327.417	Hydrophilic surface: 125.154

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

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.