MMsINC Database Search


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MMsINC code: MMs02326318

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

O(C)c1ccccc1C(=O)NCCO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7759 kcal/mol

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

Topological Properties
Globularity: 0.0260717	Sterimol/B1: 2.57488	Sterimol/B2: 2.62919	Sterimol/B3: 2.69079
Sterimol/B4: 7.08736	Sterimol/L: 12.0723

Surface and Volume Properties
Accessible surface: 418.094	Positive charged surface: 308.737	Negative charged surface: 109.358	Volume: 189.5
Hydrophobic surface: 328.342	Hydrophilic surface: 89.752

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.