MMsINC Database Search


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MMsINC code: MMs00590455

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(CCC(=O)Nc1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C16H17NO3/c1-19-14-9-7-13(8-10-14)17-16(18)11-12-20-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8661 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.36399	SlogP: 3.1028	Reactive groups: 0

Topological Properties
Globularity: 0.0140244	Sterimol/B1: 2.52861	Sterimol/B2: 3.22561	Sterimol/B3: 3.56587
Sterimol/B4: 4.44566	Sterimol/L: 19.1378

Surface and Volume Properties
Accessible surface: 541.073	Positive charged surface: 355.957	Negative charged surface: 185.116	Volume: 268.375
Hydrophobic surface: 481.95	Hydrophilic surface: 59.123

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.