MMsINC Database Search


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MMsINC code: MMs02285491

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

Oc1cc(ccc1O)CCNC(=O)Cc1ccccc1

InChI:

InChI=1/C16H17NO3/c18-14-7-6-13(10-15(14)19)8-9-17-16(20)11-12-4-2-1-3-5-12/h1-7,10,18-19H,8-9,11H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8583 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -2.69795	SlogP: 1.99914	Reactive groups: 0

Topological Properties
Globularity: 0.0614828	Sterimol/B1: 2.17127	Sterimol/B2: 3.7914	Sterimol/B3: 4.01709
Sterimol/B4: 4.81422	Sterimol/L: 17.464

Surface and Volume Properties
Accessible surface: 542.351	Positive charged surface: 342.069	Negative charged surface: 200.282	Volume: 268.625
Hydrophobic surface: 400.587	Hydrophilic surface: 141.764

Pharmacophoric Properties
Hydrogen bond donors: 3	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.