MMsINC Database Search


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MMsINC code: MMs01457050

Type: Neutral
Formula: C₂₂H₂₁NO₆

SMILES:

O(CC(OCCN1C(=O)c2c(cccc2)C1=O)=O)c1ccc(cc1OC)\C=C\C

InChI:

InChI=1/C22H21NO6/c1-3-6-15-9-10-18(19(13-15)27-2)29-14-20(24)28-12-11-23-21(25)16-7-4-5-8-17(16)22(23)26/h3-10,13H,11-12,14H2,1-2H3/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5406 kcal/mol

Physical Properties
Molecular Weight: 395.411 g/mol	logS: -5.66509	SlogP: 2.9465	Reactive groups: 1

Topological Properties
Globularity: 0.0590755	Sterimol/B1: 2.78849	Sterimol/B2: 3.63903	Sterimol/B3: 4.62199
Sterimol/B4: 8.91753	Sterimol/L: 18.5684

Surface and Volume Properties
Accessible surface: 701.619	Positive charged surface: 448.513	Negative charged surface: 253.105	Volume: 373.75
Hydrophobic surface: 566.697	Hydrophilic surface: 134.922

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.