MMsINC Database Search


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MMsINC code: MMs01438857

Type: Neutral
Formula: C₂₁H₁₉NO₇

SMILES:

o1cc(c2c1cc(OC)cc2)CC(=O)Nc1cc(cc(c1)C(OC)=O)C(OC)=O

InChI:

InChI=1/C21H19NO7/c1-26-16-4-5-17-14(11-29-18(17)10-16)9-19(23)22-15-7-12(20(24)27-2)6-13(8-15)21(25)28-3/h4-8,10-11H,9H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.782 kcal/mol

Physical Properties
Molecular Weight: 397.383 g/mol	logS: -5.67551	SlogP: 3.19577	Reactive groups: 0

Topological Properties
Globularity: 0.0429681	Sterimol/B1: 2.4049	Sterimol/B2: 4.657	Sterimol/B3: 4.74992
Sterimol/B4: 7.49755	Sterimol/L: 19.5014

Surface and Volume Properties
Accessible surface: 689.757	Positive charged surface: 482.105	Negative charged surface: 203.291	Volume: 361.75
Hydrophobic surface: 548.571	Hydrophilic surface: 141.186

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.