MMsINC Database Search


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MMsINC code: MMs01975493

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(C(C(OCC)=O)C)c1ccc(cc1)C(=O)Nc1ccccc1C

InChI:

InChI=1/C19H21NO4/c1-4-23-19(22)14(3)24-16-11-9-15(10-12-16)18(21)20-17-8-6-5-7-13(17)2/h5-12,14H,4H2,1-3H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8924 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.62831	SlogP: 3.57772	Reactive groups: 0

Topological Properties
Globularity: 0.0317243	Sterimol/B1: 2.91409	Sterimol/B2: 2.95771	Sterimol/B3: 4.40663
Sterimol/B4: 6.77863	Sterimol/L: 20.1906

Surface and Volume Properties
Accessible surface: 617.364	Positive charged surface: 375.107	Negative charged surface: 242.257	Volume: 320.375
Hydrophobic surface: 500.478	Hydrophilic surface: 116.886

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.