MMsINC Database Search


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MMsINC code: MMs00768559

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O1CCOc2c1cc(NC(=O)CCCOc1ccccc1OC)cc2

InChI:

InChI=1/C19H21NO5/c1-22-15-5-2-3-6-16(15)23-10-4-7-19(21)20-14-8-9-17-18(13-14)25-12-11-24-17/h2-3,5-6,8-9,13H,4,7,10-12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.628 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -3.81536	SlogP: 3.2641	Reactive groups: 0

Topological Properties
Globularity: 0.0162355	Sterimol/B1: 2.52377	Sterimol/B2: 3.13849	Sterimol/B3: 3.45431
Sterimol/B4: 7.44997	Sterimol/L: 20.7255

Surface and Volume Properties
Accessible surface: 637.968	Positive charged surface: 469.835	Negative charged surface: 168.133	Volume: 325.625
Hydrophobic surface: 561.838	Hydrophilic surface: 76.13

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.