MMsINC Database Search


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MMsINC code: MMs02604678

Type: Neutral
Formula: C₂₃H₁₉NO₄

SMILES:

O1c2c(cc(cc2C)C)C(=O)c2cc(C(OCc3ccccc3)=O)c(nc12)C

InChI:

InChI=1/C23H19NO4/c1-13-9-14(2)21-18(10-13)20(25)19-11-17(15(3)24-22(19)28-21)23(26)27-12-16-7-5-4-6-8-16/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.93 kcal/mol

Physical Properties
Molecular Weight: 373.408 g/mol	logS: -6.15717	SlogP: 4.96696	Reactive groups: 0

Topological Properties
Globularity: 0.0305861	Sterimol/B1: 2.30629	Sterimol/B2: 3.41209	Sterimol/B3: 3.99421
Sterimol/B4: 9.70221	Sterimol/L: 17.3616

Surface and Volume Properties
Accessible surface: 654.062	Positive charged surface: 394.628	Negative charged surface: 259.434	Volume: 355.375
Hydrophobic surface: 561.292	Hydrophilic surface: 92.77

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.