MMsINC Database Search


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MMsINC code: MMs02820179

Type: Neutral
Formula: C₁₅H₁₇NO₃

SMILES:

O(C)c1c(cccc1OC)C(O)c1ccncc1C

InChI:

InChI=1/C15H17NO3/c1-10-9-16-8-7-11(10)14(17)12-5-4-6-13(18-2)15(12)19-3/h4-9,14,17H,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.274 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -1.92689	SlogP: 2.58442	Reactive groups: 0

Topological Properties
Globularity: 0.188447	Sterimol/B1: 2.15859	Sterimol/B2: 4.80547	Sterimol/B3: 5.05421
Sterimol/B4: 6.33211	Sterimol/L: 13.7671

Surface and Volume Properties
Accessible surface: 474.617	Positive charged surface: 358.679	Negative charged surface: 115.939	Volume: 255.125
Hydrophobic surface: 417.941	Hydrophilic surface: 56.676

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.