MMsINC Database Search


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MMsINC code: MMs02482603

Type: Neutral
Formula: C₂₂H₂₅NO₆

SMILES:

O(C)C1=CC=C2C(=CC1=O)C(N(C=O)C)CCc1c2c(OC)c(OC)c(OC)c1

InChI:

InChI=1/C22H25NO6/c1-23(12-24)16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-12,16H,6,8H2,1-5H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.871 kcal/mol

Physical Properties
Molecular Weight: 399.443 g/mol	logS: -3.96132	SlogP: 2.53817	Reactive groups: 1

Topological Properties
Globularity: 0.184735	Sterimol/B1: 2.18992	Sterimol/B2: 4.05745	Sterimol/B3: 4.41384
Sterimol/B4: 9.66142	Sterimol/L: 15.216

Surface and Volume Properties
Accessible surface: 630.931	Positive charged surface: 505.486	Negative charged surface: 125.445	Volume: 372.75
Hydrophobic surface: 513.403	Hydrophilic surface: 117.528

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.