MMsINC Database Search


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MMsINC code: MMs00122214

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O(C)c1ccccc1-n1c2c(cc(O)cc2)c(C(=O)C)c1C

InChI:

InChI=1/C18H17NO3/c1-11-18(12(2)20)14-10-13(21)8-9-15(14)19(11)16-6-4-5-7-17(16)22-3/h4-10,21H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.27 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -3.70674	SlogP: 3.85572	Reactive groups: 0

Topological Properties
Globularity: 0.241985	Sterimol/B1: 2.42176	Sterimol/B2: 4.78675	Sterimol/B3: 5.01094
Sterimol/B4: 8.32442	Sterimol/L: 12.9976

Surface and Volume Properties
Accessible surface: 537.877	Positive charged surface: 334.255	Negative charged surface: 199.155	Volume: 289.125
Hydrophobic surface: 448.171	Hydrophilic surface: 89.706

Pharmacophoric Properties
Hydrogen bond donors: 1	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.