MMsINC Database Search


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MMsINC code: MMs02303736

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

O(C(=O)NC)c1ccc(cc1OC)C

InChI:

InChI=1/C10H13NO3/c1-7-4-5-8(9(6-7)13-3)14-10(12)11-2/h4-6H,1-3H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.085 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -2.09656	SlogP: 1.72182	Reactive groups: 0

Topological Properties
Globularity: 0.0609021	Sterimol/B1: 2.56956	Sterimol/B2: 3.38225	Sterimol/B3: 3.58465
Sterimol/B4: 5.97416	Sterimol/L: 13.0981

Surface and Volume Properties
Accessible surface: 423.122	Positive charged surface: 317.188	Negative charged surface: 105.934	Volume: 192.75
Hydrophobic surface: 352.842	Hydrophilic surface: 70.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.