MMsINC Database Search


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MMsINC code: MMs00376837

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

O(C)c1cc(ccc1)C(=O)NCCO

InChI:

InChI=1/C10H13NO3/c1-14-9-4-2-3-8(7-9)10(13)11-5-6-12/h2-4,7,12H,5-6H2,1H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6574 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -1.37885	SlogP: 0.4173	Reactive groups: 0

Topological Properties
Globularity: 0.019742	Sterimol/B1: 2.63795	Sterimol/B2: 2.67694	Sterimol/B3: 3.51738
Sterimol/B4: 4.69377	Sterimol/L: 14.4091

Surface and Volume Properties
Accessible surface: 417.732	Positive charged surface: 301.112	Negative charged surface: 116.619	Volume: 191.125
Hydrophobic surface: 314.276	Hydrophilic surface: 103.456

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