MMsINC Database Search


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MMsINC code: MMs00454211

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O(C(=O)C)C=1c2c(N(C)C(=O)C=1c1ccccc1)cc(OC)cc2

InChI:

InChI=1/C19H17NO4/c1-12(21)24-18-15-10-9-14(23-3)11-16(15)20(2)19(22)17(18)13-7-5-4-6-8-13/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.829 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -4.32662	SlogP: 3.103	Reactive groups: 0

Topological Properties
Globularity: 0.0662503	Sterimol/B1: 2.02142	Sterimol/B2: 2.90098	Sterimol/B3: 4.29447
Sterimol/B4: 9.55444	Sterimol/L: 16.4946

Surface and Volume Properties
Accessible surface: 559.156	Positive charged surface: 366.691	Negative charged surface: 192.465	Volume: 305.5
Hydrophobic surface: 491.836	Hydrophilic surface: 67.32

Pharmacophoric Properties
Hydrogen bond donors: 0	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.