MMsINC Database Search


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MMsINC code: MMs01621067

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O1c2cc(NC(=O)CCCOc3ccc(OCC)cc3)ccc2OC1

InChI:

InChI=1/C19H21NO5/c1-2-22-15-6-8-16(9-7-15)23-11-3-4-19(21)20-14-5-10-17-18(12-14)25-13-24-17/h5-10,12H,2-4,11,13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3503 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -3.84807	SlogP: 3.6117	Reactive groups: 0

Topological Properties
Globularity: 0.00923488	Sterimol/B1: 2.62233	Sterimol/B2: 2.68209	Sterimol/B3: 2.71896
Sterimol/B4: 5.75989	Sterimol/L: 23.1005

Surface and Volume Properties
Accessible surface: 650.66	Positive charged surface: 447.684	Negative charged surface: 202.976	Volume: 327.5
Hydrophobic surface: 513.889	Hydrophilic surface: 136.771

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.