MMsINC Database Search


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MMsINC code: MMs03762018

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

OC(CC(=O)Nc1ccc(cc1)C)CO

InChI:

InChI=1/C11H15NO3/c1-8-2-4-9(5-3-8)12-11(15)6-10(14)7-13/h2-5,10,13-14H,6-7H2,1H3,(H,12,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2476 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.53773	SlogP: 0.67682	Reactive groups: 0

Topological Properties
Globularity: 0.0280332	Sterimol/B1: 2.64436	Sterimol/B2: 3.00057	Sterimol/B3: 3.03282
Sterimol/B4: 4.76211	Sterimol/L: 15.3315

Surface and Volume Properties
Accessible surface: 449.147	Positive charged surface: 302.499	Negative charged surface: 146.649	Volume: 203.875
Hydrophobic surface: 313.816	Hydrophilic surface: 135.331

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.