MMsINC Database Search


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MMsINC code: MMs00073197

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O(C)c1ccc(-n2c3c(cc(O)cc3)c(C(=O)C)c2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7999 kcal/mol

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

Topological Properties
Globularity: 0.0589073	Sterimol/B1: 2.41813	Sterimol/B2: 3.4094	Sterimol/B3: 3.46711
Sterimol/B4: 8.28136	Sterimol/L: 15.3119

Surface and Volume Properties
Accessible surface: 531.916	Positive charged surface: 330.549	Negative charged surface: 195.831	Volume: 286.625
Hydrophobic surface: 432.625	Hydrophilic surface: 99.291

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.