MMsINC Database Search


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MMsINC code: MMs02266031

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O(C)c1n(c2c(cccc2)c1CC(=O)c1ccccc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.667 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -4.45938	SlogP: 3.73537	Reactive groups: 0

Topological Properties
Globularity: 0.130675	Sterimol/B1: 2.27889	Sterimol/B2: 3.96859	Sterimol/B3: 5.38602
Sterimol/B4: 7.6112	Sterimol/L: 14.9653

Surface and Volume Properties
Accessible surface: 559.313	Positive charged surface: 315.273	Negative charged surface: 240.35	Volume: 302.375
Hydrophobic surface: 499.809	Hydrophilic surface: 59.504

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.