MMsINC Database Search


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MMsINC code: MMs03004158

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

O(C)c1ccc(cc1)C(=O)NCCO

InChI:

InChI=1/C10H13NO3/c1-14-9-4-2-8(3-5-9)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)=45.4023 kcal/mol

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

Topological Properties
Globularity: 0.0216649	Sterimol/B1: 2.47812	Sterimol/B2: 2.54127	Sterimol/B3: 2.77192
Sterimol/B4: 5.74292	Sterimol/L: 14.1081

Surface and Volume Properties
Accessible surface: 419.089	Positive charged surface: 301.196	Negative charged surface: 117.892	Volume: 189.75
Hydrophobic surface: 316.929	Hydrophilic surface: 102.16

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.