MMsINC Database Search


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MMsINC code: MMs01365380

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

Oc1cc2c(cc1C(OCC(=O)N1CCc3c(C1)cccc3)=O)cccc2

InChI:

InChI=1/C22H19NO4/c24-20-12-17-7-3-2-6-16(17)11-19(20)22(26)27-14-21(25)23-10-9-15-5-1-4-8-18(15)13-23/h1-8,11-12,24H,9-10,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3668 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -5.30089	SlogP: 3.55347	Reactive groups: 0

Topological Properties
Globularity: 0.026853	Sterimol/B1: 2.49168	Sterimol/B2: 3.04351	Sterimol/B3: 3.86732
Sterimol/B4: 7.18273	Sterimol/L: 19.6378

Surface and Volume Properties
Accessible surface: 627.288	Positive charged surface: 371.27	Negative charged surface: 244.947	Volume: 341.625
Hydrophobic surface: 518.664	Hydrophilic surface: 108.624

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.