MMsINC Database Search


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MMsINC code: MMs01260478

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O1c2cc(OCC(=O)NC3CCCCC3)ccc2C=CC1=O

InChI:

InChI=1/C17H19NO4/c19-16(18-13-4-2-1-3-5-13)11-21-14-8-6-12-7-9-17(20)22-15(12)10-14/h6-10,13H,1-5,11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7459 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -4.46509	SlogP: 2.4465	Reactive groups: 0

Topological Properties
Globularity: 0.0249993	Sterimol/B1: 2.49978	Sterimol/B2: 2.89549	Sterimol/B3: 3.55825
Sterimol/B4: 5.3765	Sterimol/L: 18.9303

Surface and Volume Properties
Accessible surface: 559.985	Positive charged surface: 361.945	Negative charged surface: 198.041	Volume: 286.5
Hydrophobic surface: 442.115	Hydrophilic surface: 117.87

Pharmacophoric Properties
Hydrogen bond donors: 1	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.