MMsINC Database Search


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MMsINC code: MMs01525759

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(C)c1ccccc1C(OCC(=O)NCCCc1ccccc1)=O

InChI:

InChI=1/C19H21NO4/c1-23-17-12-6-5-11-16(17)19(22)24-14-18(21)20-13-7-10-15-8-3-2-4-9-15/h2-6,8-9,11-12H,7,10,13-14H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2552 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.0207	SlogP: 2.60097	Reactive groups: 0

Topological Properties
Globularity: 0.0214451	Sterimol/B1: 2.56092	Sterimol/B2: 3.61695	Sterimol/B3: 3.61763
Sterimol/B4: 7.37839	Sterimol/L: 20.6813

Surface and Volume Properties
Accessible surface: 641.567	Positive charged surface: 427.021	Negative charged surface: 214.546	Volume: 324.875
Hydrophobic surface: 554.101	Hydrophilic surface: 87.466

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.