MMsINC Database Search


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MMsINC code: MMs01430168

Type: Neutral
Formula: C₂₁H₁₉NO₆

SMILES:

O(C(=O)c1cc2c([nH]c(C)c2C)cc1)c1cc(cc(c1)C(OC)=O)C(OC)=O

InChI:

InChI=1/C21H19NO6/c1-11-12(2)22-18-6-5-13(10-17(11)18)21(25)28-16-8-14(19(23)26-3)7-15(9-16)20(24)27-4/h5-10,22H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3465 kcal/mol

Physical Properties
Molecular Weight: 381.384 g/mol	logS: -5.02616	SlogP: 3.57714	Reactive groups: 0

Topological Properties
Globularity: 0.0666067	Sterimol/B1: 2.08532	Sterimol/B2: 6.55529	Sterimol/B3: 6.77041
Sterimol/B4: 7.83097	Sterimol/L: 17.4748

Surface and Volume Properties
Accessible surface: 674.947	Positive charged surface: 443.676	Negative charged surface: 226.145	Volume: 355.375
Hydrophobic surface: 532.957	Hydrophilic surface: 141.99

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.