MMsINC Database Search


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MMsINC code: MMs01284779

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC(=O)NCc1cc(OC)ccc1)c1ccc(cc1)C(=O)CC

InChI:

InChI=1/C19H21NO4/c1-3-18(21)15-7-9-16(10-8-15)24-13-19(22)20-12-14-5-4-6-17(11-14)23-2/h4-11H,3,12-13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8261 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -3.94015	SlogP: 3.2495	Reactive groups: 0

Topological Properties
Globularity: 0.0311128	Sterimol/B1: 2.53358	Sterimol/B2: 3.74856	Sterimol/B3: 4.08467
Sterimol/B4: 6.71409	Sterimol/L: 20.4021

Surface and Volume Properties
Accessible surface: 632.922	Positive charged surface: 419.128	Negative charged surface: 213.794	Volume: 324.125
Hydrophobic surface: 505.692	Hydrophilic surface: 127.23

Pharmacophoric Properties
Hydrogen bond donors: 1	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.