MMsINC Database Search


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MMsINC code: MMs01481560

Type: Neutral
Formula: C₂₂H₂₁NO₆

SMILES:

O1CCCC1COc1ccc(cc1)C(OCCN1C(=O)c2c(cccc2)C1=O)=O

InChI:

InChI=1/C22H21NO6/c24-20-18-5-1-2-6-19(18)21(25)23(20)11-13-28-22(26)15-7-9-16(10-8-15)29-14-17-4-3-12-27-17/h1-2,5-10,17H,3-4,11-14H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8591 kcal/mol

Physical Properties
Molecular Weight: 395.411 g/mol	logS: -4.8562	SlogP: 2.6974	Reactive groups: 0

Topological Properties
Globularity: 0.0502326	Sterimol/B1: 2.26354	Sterimol/B2: 2.77141	Sterimol/B3: 4.89891
Sterimol/B4: 9.28785	Sterimol/L: 17.9417

Surface and Volume Properties
Accessible surface: 681.905	Positive charged surface: 440.421	Negative charged surface: 241.484	Volume: 367.5
Hydrophobic surface: 563.172	Hydrophilic surface: 118.733

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.