MMsINC Database Search


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MMsINC code: MMs00589571

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9266 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -5.12792	SlogP: 4.0871	Reactive groups: 0

Topological Properties
Globularity: 0.00673506	Sterimol/B1: 2.38144	Sterimol/B2: 2.38691	Sterimol/B3: 5.7901
Sterimol/B4: 6.38818	Sterimol/L: 17.1308

Surface and Volume Properties
Accessible surface: 576.485	Positive charged surface: 364.742	Negative charged surface: 200.09	Volume: 302.75
Hydrophobic surface: 491.966	Hydrophilic surface: 84.519

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.