MMsINC Database Search


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MMsINC code: MMs03383797

Type: Neutral
Formula: C₂₄H₁₉NO₃

SMILES:

o1c2c(nc1-c1ccc(cc1)\C=C\c1ccc(cc1)C(OC)=O)cc(cc2)C

InChI:

InChI=1/C24H19NO3/c1-16-3-14-22-21(15-16)25-23(28-22)19-10-6-17(7-11-19)4-5-18-8-12-20(13-9-18)24(26)27-2/h3-15H,1-2H3/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.146 kcal/mol

Physical Properties
Molecular Weight: 369.42 g/mol	logS: -8.43038	SlogP: 5.76022	Reactive groups: 0

Topological Properties
Globularity: 0.001612	Sterimol/B1: 2.37869	Sterimol/B2: 2.51234	Sterimol/B3: 2.98112
Sterimol/B4: 5.47532	Sterimol/L: 24.1638

Surface and Volume Properties
Accessible surface: 686.746	Positive charged surface: 396.962	Negative charged surface: 289.784	Volume: 365.75
Hydrophobic surface: 607.558	Hydrophilic surface: 79.188

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.