MMsINC Database Search


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MMsINC code: MMs01504182

Type: Neutral
Formula: C₂₁H₁₉NO₆

SMILES:

O1c2cc(OC(=O)c3cc4c(cc3)C(=O)N(CCC(C)C)C4=O)ccc2OC1

InChI:

InChI=1/C21H19NO6/c1-12(2)7-8-22-19(23)15-5-3-13(9-16(15)20(22)24)21(25)28-14-4-6-17-18(10-14)27-11-26-17/h3-6,9-10,12H,7-8,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6713 kcal/mol

Physical Properties
Molecular Weight: 381.384 g/mol	logS: -5.56331	SlogP: 3.2766	Reactive groups: 0

Topological Properties
Globularity: 0.0326071	Sterimol/B1: 2.36599	Sterimol/B2: 3.1215	Sterimol/B3: 4.73149
Sterimol/B4: 5.41913	Sterimol/L: 21.6439

Surface and Volume Properties
Accessible surface: 644.466	Positive charged surface: 400.833	Negative charged surface: 243.633	Volume: 345.25
Hydrophobic surface: 445.095	Hydrophilic surface: 199.371

Pharmacophoric Properties
Hydrogen bond donors: 0	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.