MMsINC Database Search


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MMsINC code: MMs01656105

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O1CCOc2c1cc(cc2)C(=O)CCC(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C21H21NO4/c23-18(16-5-7-19-20(13-16)26-12-11-25-19)6-8-21(24)22-10-9-15-3-1-2-4-17(15)14-22/h1-5,7,13H,6,8-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0173 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -3.72158	SlogP: 3.27197	Reactive groups: 0

Topological Properties
Globularity: 0.026582	Sterimol/B1: 2.13892	Sterimol/B2: 3.44441	Sterimol/B3: 4.69521
Sterimol/B4: 6.00348	Sterimol/L: 19.8897

Surface and Volume Properties
Accessible surface: 617.884	Positive charged surface: 418.503	Negative charged surface: 199.381	Volume: 334.625
Hydrophobic surface: 534.459	Hydrophilic surface: 83.425

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.