MMsINC Database Search


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MMsINC code: MMs00484851

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

O(Cc1ccccc1)C(=O)C(N)CO

InChI:

InChI=1/C10H13NO3/c11-9(6-12)10(13)14-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7,11H2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0882 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -1.25543	SlogP: 0.3158	Reactive groups: 0

Topological Properties
Globularity: 0.0838228	Sterimol/B1: 2.55102	Sterimol/B2: 3.28851	Sterimol/B3: 3.96443
Sterimol/B4: 4.10907	Sterimol/L: 12.8484

Surface and Volume Properties
Accessible surface: 428.006	Positive charged surface: 276.261	Negative charged surface: 151.745	Volume: 189.25
Hydrophobic surface: 280.464	Hydrophilic surface: 147.542

Pharmacophoric Properties
Hydrogen bond donors: 2	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.