MMsINC Database Search


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MMsINC code: MMs02300900

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(c1ccc(cc1)C1NC(CC1)C(O)=O)c1ccccc1

InChI:

InChI=1/C17H17NO3/c19-17(20)16-11-10-15(18-16)12-6-8-14(9-7-12)21-13-4-2-1-3-5-13/h1-9,15-16,18H,10-11H2,(H,19,20)/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9002 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.45631	SlogP: 3.4521	Reactive groups: 0

Topological Properties
Globularity: 0.0837082	Sterimol/B1: 2.7196	Sterimol/B2: 3.85661	Sterimol/B3: 4.26277
Sterimol/B4: 5.01605	Sterimol/L: 17.0163

Surface and Volume Properties
Accessible surface: 531.926	Positive charged surface: 325.936	Negative charged surface: 205.99	Volume: 275.75
Hydrophobic surface: 418.106	Hydrophilic surface: 113.82

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.