MMsINC Database Search


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MMsINC code: MMs00196603

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O(C(=O)COc1cc(C)c(cc1)C)c1c2ncccc2ccc1

InChI:

InChI=1/C19H17NO3/c1-13-8-9-16(11-14(13)2)22-12-18(21)23-17-7-3-5-15-6-4-10-20-19(15)17/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.164 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -5.11214	SlogP: 3.83604	Reactive groups: 0

Topological Properties
Globularity: 0.0578812	Sterimol/B1: 3.06445	Sterimol/B2: 4.54792	Sterimol/B3: 4.84394
Sterimol/B4: 5.05216	Sterimol/L: 17.4767

Surface and Volume Properties
Accessible surface: 580.673	Positive charged surface: 346.017	Negative charged surface: 229.32	Volume: 297.25
Hydrophobic surface: 527.743	Hydrophilic surface: 52.93

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.