MMsINC Database Search


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MMsINC code: MMs02662272

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O(C(=O)COc1cc(ccc1)C)c1c2nc(ccc2ccc1)C

InChI:

InChI=1/C19H17NO3/c1-13-5-3-7-16(11-13)22-12-18(21)23-17-8-4-6-15-10-9-14(2)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)=98.7556 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -4.95161	SlogP: 3.83604	Reactive groups: 0

Topological Properties
Globularity: 0.0679617	Sterimol/B1: 2.42881	Sterimol/B2: 4.98703	Sterimol/B3: 5.88822
Sterimol/B4: 5.97316	Sterimol/L: 16.9853

Surface and Volume Properties
Accessible surface: 579.345	Positive charged surface: 338.292	Negative charged surface: 236.231	Volume: 303
Hydrophobic surface: 531.677	Hydrophilic surface: 47.668

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.