MMsINC Database Search


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MMsINC code: MMs02663746

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(C(C(=O)Nc1ccccc1O)C)c1ccccc1C

InChI:

InChI=1/C16H17NO3/c1-11-7-3-6-10-15(11)20-12(2)16(19)17-13-8-4-5-9-14(13)18/h3-10,12,18H,1-2H3,(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1094 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.55742	SlogP: 3.10662	Reactive groups: 0

Topological Properties
Globularity: 0.0642865	Sterimol/B1: 2.31892	Sterimol/B2: 2.6105	Sterimol/B3: 4.57757
Sterimol/B4: 6.24452	Sterimol/L: 15.6954

Surface and Volume Properties
Accessible surface: 526.107	Positive charged surface: 312.076	Negative charged surface: 214.032	Volume: 269.75
Hydrophobic surface: 431.061	Hydrophilic surface: 95.046

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.