MMsINC Database Search


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MMsINC code: MMs03453325

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

OC(CC(=O)CC(O)c1cccnc1)c1ccccc1

InChI:

InChI=1/C16H17NO3/c18-14(9-15(19)12-5-2-1-3-6-12)10-16(20)13-7-4-8-17-11-13/h1-8,11,15-16,19-20H,9-10H2/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4534 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -1.55831	SlogP: 2.3889	Reactive groups: 1

Topological Properties
Globularity: 0.057575	Sterimol/B1: 2.24728	Sterimol/B2: 3.61289	Sterimol/B3: 3.66753
Sterimol/B4: 4.74236	Sterimol/L: 17.1305

Surface and Volume Properties
Accessible surface: 521.344	Positive charged surface: 324.673	Negative charged surface: 196.671	Volume: 266.625
Hydrophobic surface: 410.199	Hydrophilic surface: 111.145

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.