MMsINC Database Search


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MMsINC code: MMs00499810

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O1CCN(CC1)C=1CC(C(C(OC)=O)C(=O)C=1)c1ccccc1

InChI:

InChI=1/C18H21NO4/c1-22-18(21)17-15(13-5-3-2-4-6-13)11-14(12-16(17)20)19-7-9-23-10-8-19/h2-6,12,15,17H,7-11H2,1H3/t15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.375 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -2.58197	SlogP: 1.7483	Reactive groups: 1

Topological Properties
Globularity: 0.189323	Sterimol/B1: 2.26868	Sterimol/B2: 2.46938	Sterimol/B3: 5.76069
Sterimol/B4: 6.80099	Sterimol/L: 14.2547

Surface and Volume Properties
Accessible surface: 531.311	Positive charged surface: 380.722	Negative charged surface: 150.589	Volume: 302.75
Hydrophobic surface: 438.224	Hydrophilic surface: 93.087

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.