MMsINC Database Search


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MMsINC code: MMs00866047

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

o1cccc1Cn1c2c(cc(O)c(c2)-c2ccccc2)c(C(OCC)=O)c1C

InChI:

InChI=1/C23H21NO4/c1-3-27-23(26)22-15(2)24(14-17-10-7-11-28-17)20-12-18(21(25)13-19(20)22)16-8-5-4-6-9-16/h4-13,25H,3,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8041 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -6.17502	SlogP: 5.40672	Reactive groups: 0

Topological Properties
Globularity: 0.12784	Sterimol/B1: 2.65063	Sterimol/B2: 2.76287	Sterimol/B3: 5.23231
Sterimol/B4: 9.23836	Sterimol/L: 16.9352

Surface and Volume Properties
Accessible surface: 660.607	Positive charged surface: 374.903	Negative charged surface: 276.166	Volume: 366.625
Hydrophobic surface: 546.477	Hydrophilic surface: 114.13

Pharmacophoric Properties
Hydrogen bond donors: 1	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.