MMsINC Database Search


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MMsINC code: MMs00925531

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O1c2c(C(C)=C(CC(=O)NCc3cc(OC)ccc3)C1=O)c(O)cc(c2)C

InChI:

InChI=1/C21H21NO5/c1-12-7-17(23)20-13(2)16(21(25)27-18(20)8-12)10-19(24)22-11-14-5-4-6-15(9-14)26-3/h4-9,23H,10-11H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7757 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -5.09573	SlogP: 3.37462	Reactive groups: 0

Topological Properties
Globularity: 0.0263708	Sterimol/B1: 2.5648	Sterimol/B2: 3.80012	Sterimol/B3: 4.04373
Sterimol/B4: 5.11309	Sterimol/L: 20.6276

Surface and Volume Properties
Accessible surface: 642.322	Positive charged surface: 419.747	Negative charged surface: 222.575	Volume: 344.125
Hydrophobic surface: 502.33	Hydrophilic surface: 139.992

Pharmacophoric Properties
Hydrogen bond donors: 2	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.