MMsINC Database Search


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MMsINC code: MMs02336621

Type: Neutral
Formula: C₂₂H₂₇NO₄

SMILES:

O(C(=O)C)CCN(Cc1ccccc1)c1ccc(cc1)CCCC(OC)=O

InChI:

InChI=1/C22H27NO4/c1-18(24)27-16-15-23(17-20-7-4-3-5-8-20)21-13-11-19(12-14-21)9-6-10-22(25)26-2/h3-5,7-8,11-14H,6,9-10,15-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.479 kcal/mol

Physical Properties
Molecular Weight: 369.461 g/mol	logS: -4.33606	SlogP: 4.01837	Reactive groups: 1

Topological Properties
Globularity: 0.0534653	Sterimol/B1: 2.45225	Sterimol/B2: 3.25536	Sterimol/B3: 4.05613
Sterimol/B4: 10.2522	Sterimol/L: 19.5813

Surface and Volume Properties
Accessible surface: 678.826	Positive charged surface: 468.787	Negative charged surface: 210.039	Volume: 377.75
Hydrophobic surface: 581.255	Hydrophilic surface: 97.571

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.