MMsINC Database Search


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MMsINC code: MMs03121348

Type: Neutral
Formula: C₂₃H₁₉NO₅

SMILES:

O1c2c(ccc(C)c2C)C(=CC1=O)COC(=O)c1c(noc1C)-c1ccccc1

InChI:

InChI=1/C23H19NO5/c1-13-9-10-18-17(11-19(25)28-22(18)14(13)2)12-27-23(26)20-15(3)29-24-21(20)16-7-5-4-6-8-16/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.582 kcal/mol

Physical Properties
Molecular Weight: 389.407 g/mol	logS: -6.94597	SlogP: 4.42626	Reactive groups: 0

Topological Properties
Globularity: 0.0964249	Sterimol/B1: 3.10085	Sterimol/B2: 5.66174	Sterimol/B3: 6.72075
Sterimol/B4: 6.88715	Sterimol/L: 16.9062

Surface and Volume Properties
Accessible surface: 661.25	Positive charged surface: 337.263	Negative charged surface: 323.987	Volume: 363.5
Hydrophobic surface: 543.925	Hydrophilic surface: 117.325

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.