MMsINC Database Search


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MMsINC code: MMs00122189

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O1CCN(CC1)C(=O)c1ccc(cc1)COc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.04 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -3.58516	SlogP: 3.013	Reactive groups: 0

Topological Properties
Globularity: 0.0354882	Sterimol/B1: 3.34448	Sterimol/B2: 3.7836	Sterimol/B3: 4.22303
Sterimol/B4: 4.38795	Sterimol/L: 20.1676

Surface and Volume Properties
Accessible surface: 602.903	Positive charged surface: 428.255	Negative charged surface: 174.649	Volume: 318.375
Hydrophobic surface: 537.271	Hydrophilic surface: 65.632

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.