MMsINC Database Search


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MMsINC code: MMs02795553

Type: Neutral
Formula: C₂₄H₂₇NO₆

SMILES:

O(C(C(OCC)=O)C)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C24H27NO6/c1-6-29-23(26)16(4)31-19-12-13-21-20(14-19)22(24(27)30-7-2)15(3)25(21)17-8-10-18(28-5)11-9-17/h8-14,16H,6-7H2,1-5H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.569 kcal/mol

Physical Properties
Molecular Weight: 425.481 g/mol	logS: -5.57833	SlogP: 4.45462	Reactive groups: 0

Topological Properties
Globularity: 0.0474572	Sterimol/B1: 2.34979	Sterimol/B2: 2.97936	Sterimol/B3: 4.70683
Sterimol/B4: 10.4799	Sterimol/L: 21.4241

Surface and Volume Properties
Accessible surface: 762.44	Positive charged surface: 503.435	Negative charged surface: 254.011	Volume: 415.625
Hydrophobic surface: 609.348	Hydrophilic surface: 153.092

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.