MMsINC Database Search


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MMsINC code: MMs00696115

Type: Neutral
Formula: C₂₂H₂₁NO₆

SMILES:

O(C(=O)CCN1C(=O)c2c(cccc2)C1=O)c1ccc(cc1)C(OCCCC)=O

InChI:

InChI=1/C22H21NO6/c1-2-3-14-28-22(27)15-8-10-16(11-9-15)29-19(24)12-13-23-20(25)17-6-4-5-7-18(17)21(23)26/h4-11H,2-3,12-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4207 kcal/mol

Physical Properties
Molecular Weight: 395.411 g/mol	logS: -5.38308	SlogP: 3.2352	Reactive groups: 0

Topological Properties
Globularity: 0.0111577	Sterimol/B1: 2.81407	Sterimol/B2: 2.85817	Sterimol/B3: 3.31214
Sterimol/B4: 5.9362	Sterimol/L: 24.9432

Surface and Volume Properties
Accessible surface: 717.021	Positive charged surface: 436.668	Negative charged surface: 280.353	Volume: 372
Hydrophobic surface: 545.388	Hydrophilic surface: 171.633

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.