MMsINC Database Search


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MMsINC code: MMs02491187

Type: Neutral
Formula: C₂₁H₂₃NO₆

SMILES:

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

InChI:

InChI=1/C21H23NO6/c1-25-17-8-6-13-14(10-16(17)24)15(22-11-23)7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13/h6,8-11,15H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.393 kcal/mol

Physical Properties
Molecular Weight: 385.416 g/mol	logS: -4.06731	SlogP: 2.19597	Reactive groups: 1

Topological Properties
Globularity: 0.196725	Sterimol/B1: 2.69673	Sterimol/B2: 2.93592	Sterimol/B3: 6.00099
Sterimol/B4: 7.99175	Sterimol/L: 15.7106

Surface and Volume Properties
Accessible surface: 608.909	Positive charged surface: 490.45	Negative charged surface: 118.459	Volume: 354.875
Hydrophobic surface: 480.908	Hydrophilic surface: 128.001

Pharmacophoric Properties
Hydrogen bond donors: 1	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.