MMsINC Database Search


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MMsINC code: MMs03339743

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(Cc1ccccc1)C1C2N(CCC2OC(=O)C)C(=O)C=C1

InChI:

InChI=1/C17H19NO4/c1-12(19)22-15-9-10-18-16(20)8-7-14(17(15)18)21-11-13-5-3-2-4-6-13/h2-8,14-15,17H,9-11H2,1H3/t14-,15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0712 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -2.98846	SlogP: 1.9406	Reactive groups: 0

Topological Properties
Globularity: 0.243115	Sterimol/B1: 2.3814	Sterimol/B2: 3.15718	Sterimol/B3: 5.12453
Sterimol/B4: 10.0252	Sterimol/L: 12.3893

Surface and Volume Properties
Accessible surface: 537.917	Positive charged surface: 340.688	Negative charged surface: 197.229	Volume: 291.125
Hydrophobic surface: 452.872	Hydrophilic surface: 85.045

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

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.