MMsINC Database Search


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MMsINC code: MMs00860648

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

Oc1cc2c(n(c(C)c2C(OCC)=O)-c2ccc(cc2)C(OCC)=O)cc1

InChI:

InChI=1/C21H21NO5/c1-4-26-20(24)14-6-8-15(9-7-14)22-13(3)19(21(25)27-5-2)17-12-16(23)10-11-18(17)22/h6-12,23H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.778 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.76197	SlogP: 3.99792	Reactive groups: 0

Topological Properties
Globularity: 0.0430494	Sterimol/B1: 3.06719	Sterimol/B2: 4.46753	Sterimol/B3: 4.48042
Sterimol/B4: 6.65237	Sterimol/L: 19.8725

Surface and Volume Properties
Accessible surface: 665.086	Positive charged surface: 410.043	Negative charged surface: 249.913	Volume: 352.375
Hydrophobic surface: 493.68	Hydrophilic surface: 171.406

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.