MMsINC Database Search


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MMsINC code: MMs00507051

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(C)c1ccccc1-n1c2c(cc(O)c3c2cccc3)c(C(OCC)=O)c1C

InChI:

InChI=1/C23H21NO4/c1-4-28-23(26)21-14(2)24(18-11-7-8-12-20(18)27-3)22-16-10-6-5-9-15(16)19(25)13-17(21)22/h5-13,25H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.693 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.98129	SlogP: 4.98302	Reactive groups: 0

Topological Properties
Globularity: 0.162361	Sterimol/B1: 3.76705	Sterimol/B2: 4.12265	Sterimol/B3: 6.17822
Sterimol/B4: 7.34821	Sterimol/L: 15.1166

Surface and Volume Properties
Accessible surface: 640.297	Positive charged surface: 402.883	Negative charged surface: 221.508	Volume: 363.625
Hydrophobic surface: 535.851	Hydrophilic surface: 104.446

Pharmacophoric Properties
Hydrogen bond donors: 1	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.