MMsINC Database Search


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MMsINC code: MMs02885305

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O(CC(=O)c1ccc(OC)cc1)c1cc2c(n(C)c(C)c2C(OC)=O)cc1

InChI:

InChI=1/C21H21NO5/c1-13-20(21(24)26-4)17-11-16(9-10-18(17)22(13)2)27-12-19(23)14-5-7-15(25-3)8-6-14/h5-11H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.734 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.46392	SlogP: 3.90282	Reactive groups: 0

Topological Properties
Globularity: 0.00968408	Sterimol/B1: 3.05319	Sterimol/B2: 3.15557	Sterimol/B3: 4.16897
Sterimol/B4: 6.89363	Sterimol/L: 19.642

Surface and Volume Properties
Accessible surface: 665.93	Positive charged surface: 436.125	Negative charged surface: 224.269	Volume: 353.125
Hydrophobic surface: 570.727	Hydrophilic surface: 95.203

Pharmacophoric Properties
Hydrogen bond donors: 0	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.