MMsINC Database Search


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MMsINC code: MMs00478628

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

O(C)c1ccccc1NC(=O)CCO

InChI:

InChI=1/C10H13NO3/c1-14-9-5-3-2-4-8(9)11-10(13)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)=51.5565 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -1.31673	SlogP: 1.0161	Reactive groups: 0

Topological Properties
Globularity: 0.0250052	Sterimol/B1: 2.5731	Sterimol/B2: 2.6631	Sterimol/B3: 2.92495
Sterimol/B4: 7.23423	Sterimol/L: 12.9635

Surface and Volume Properties
Accessible surface: 414.667	Positive charged surface: 303.965	Negative charged surface: 110.702	Volume: 189.125
Hydrophobic surface: 317.052	Hydrophilic surface: 97.615

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.