MMsINC Database Search


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MMsINC code: MMs01985141

Type: Neutral
Formula: C₂₄H₂₁NO₆

SMILES:

o1cccc1C(Oc1cc2c(n(c(C)c2C(OCC)=O)-c2ccc(OC)cc2)cc1)=O

InChI:

InChI=1/C24H21NO6/c1-4-29-24(27)22-15(2)25(16-7-9-17(28-3)10-8-16)20-12-11-18(14-19(20)22)31-23(26)21-6-5-13-30-21/h5-14H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.036 kcal/mol

Physical Properties
Molecular Weight: 419.433 g/mol	logS: -6.33099	SlogP: 4.93642	Reactive groups: 0

Topological Properties
Globularity: 0.0519759	Sterimol/B1: 2.35238	Sterimol/B2: 2.60868	Sterimol/B3: 4.54167
Sterimol/B4: 10.9906	Sterimol/L: 19.7371

Surface and Volume Properties
Accessible surface: 729.412	Positive charged surface: 429.38	Negative charged surface: 293.78	Volume: 393.875
Hydrophobic surface: 608.386	Hydrophilic surface: 121.026

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.