MMsINC Database Search


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MMsINC code: MMs01484069

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

O1c2c(cc3CCCc3c2)C(=CC1=O)COC(=O)c1cc(N(C)C)ccc1

InChI:

InChI=1/C22H21NO4/c1-23(2)18-8-4-7-16(9-18)22(25)26-13-17-12-21(24)27-20-11-15-6-3-5-14(15)10-19(17)20/h4,7-12H,3,5-6,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.167 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -6.24509	SlogP: 3.40064	Reactive groups: 0

Topological Properties
Globularity: 0.00768212	Sterimol/B1: 2.62257	Sterimol/B2: 2.86949	Sterimol/B3: 3.99265
Sterimol/B4: 6.68281	Sterimol/L: 19.5015

Surface and Volume Properties
Accessible surface: 636.777	Positive charged surface: 420.304	Negative charged surface: 216.473	Volume: 348.25
Hydrophobic surface: 532.392	Hydrophilic surface: 104.385

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.