MMsINC Database Search


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MMsINC code: MMs01277370

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(C)c1cc(NC(=O)CCCOc2ccccc2)ccc1OC

InChI:

InChI=1/C18H21NO4/c1-21-16-11-10-14(13-17(16)22-2)19-18(20)9-6-12-23-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.976 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -3.61614	SlogP: 3.5015	Reactive groups: 0

Topological Properties
Globularity: 0.0144435	Sterimol/B1: 2.01494	Sterimol/B2: 2.78397	Sterimol/B3: 2.98974
Sterimol/B4: 7.52151	Sterimol/L: 20.1526

Surface and Volume Properties
Accessible surface: 615.262	Positive charged surface: 444.325	Negative charged surface: 170.937	Volume: 310.875
Hydrophobic surface: 550.584	Hydrophilic surface: 64.678

Pharmacophoric Properties
Hydrogen bond donors: 1	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.