MMsINC Database Search


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MMsINC code: MMs00518116

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O(C)c1c2c(n(cc2C=O)Cc2ccccc2)cc(OC)c1

InChI:

InChI=1/C18H17NO3/c1-21-15-8-16-18(17(9-15)22-2)14(12-20)11-19(16)10-13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7887 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -3.44356	SlogP: 3.7857	Reactive groups: 1

Topological Properties
Globularity: 0.105241	Sterimol/B1: 2.55239	Sterimol/B2: 3.57176	Sterimol/B3: 4.02844
Sterimol/B4: 9.62317	Sterimol/L: 13.6383

Surface and Volume Properties
Accessible surface: 528.915	Positive charged surface: 361.016	Negative charged surface: 162.204	Volume: 290.875
Hydrophobic surface: 433.677	Hydrophilic surface: 95.238

Pharmacophoric Properties
Hydrogen bond donors: 0	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.