MMsINC Database Search


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MMsINC code: MMs01442914

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

Oc1c2c(ccc1C(OCC(=O)NC1CCCCC1)=O)cccc2

InChI:

InChI=1/C19H21NO4/c21-17(20-14-7-2-1-3-8-14)12-24-19(23)16-11-10-13-6-4-5-9-15(13)18(16)22/h4-6,9-11,14,22H,1-3,7-8,12H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4444 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.92625	SlogP: 3.1511	Reactive groups: 0

Topological Properties
Globularity: 0.0204775	Sterimol/B1: 3.13007	Sterimol/B2: 3.18642	Sterimol/B3: 3.3609
Sterimol/B4: 5.3863	Sterimol/L: 19.6439

Surface and Volume Properties
Accessible surface: 604.224	Positive charged surface: 395.552	Negative charged surface: 197.601	Volume: 316.625
Hydrophobic surface: 488.41	Hydrophilic surface: 115.814

Pharmacophoric Properties
Hydrogen bond donors: 2	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.