MMsINC Database Search


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MMsINC code: MMs00836604

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O(C(=O)c1cc(OCC)ccc1)c1c2nc(ccc2ccc1)C

InChI:

InChI=1/C19H17NO3/c1-3-22-16-8-4-7-15(12-16)19(21)23-17-9-5-6-14-11-10-13(2)20-18(14)17/h4-12H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0901 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -4.77846	SlogP: 4.16112	Reactive groups: 0

Topological Properties
Globularity: 0.0748513	Sterimol/B1: 2.25161	Sterimol/B2: 4.8956	Sterimol/B3: 6.0543
Sterimol/B4: 6.2322	Sterimol/L: 17.21

Surface and Volume Properties
Accessible surface: 592.869	Positive charged surface: 354.432	Negative charged surface: 232.764	Volume: 301.5
Hydrophobic surface: 526.765	Hydrophilic surface: 66.104

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.