MMsINC Database Search


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MMsINC code: MMs01711292

Type: Neutral
Formula: C₂₃H₁₅NO₆

SMILES:

Oc1ccc(cc1)C(OCC(=O)Nc1cc2c(cc1)C(=O)c1c(cccc1)C2=O)=O

InChI:

InChI=1/C23H15NO6/c25-15-8-5-13(6-9-15)23(29)30-12-20(26)24-14-7-10-18-19(11-14)22(28)17-4-2-1-3-16(17)21(18)27/h1-11,25H,12H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.72 kcal/mol

Physical Properties
Molecular Weight: 401.374 g/mol	logS: -5.90121	SlogP: 2.9631	Reactive groups: 0

Topological Properties
Globularity: 0.010833	Sterimol/B1: 2.52089	Sterimol/B2: 3.01571	Sterimol/B3: 3.41429
Sterimol/B4: 7.61002	Sterimol/L: 20.4377

Surface and Volume Properties
Accessible surface: 661.068	Positive charged surface: 365.603	Negative charged surface: 295.464	Volume: 355
Hydrophobic surface: 451.83	Hydrophilic surface: 209.238

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.