MMsINC Database Search


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MMsINC code: MMs02875284

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

O(N=C=O)Cc1cc(ccc1)-c1ccccc1CCO

InChI:

InChI=1/C16H15NO3/c18-9-8-14-5-1-2-7-16(14)15-6-3-4-13(10-15)11-20-17-12-19/h1-7,10,18H,8-9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6254 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -3.65088	SlogP: 2.92217	Reactive groups: 1

Topological Properties
Globularity: 0.134513	Sterimol/B1: 3.16915	Sterimol/B2: 3.43413	Sterimol/B3: 4.27388
Sterimol/B4: 7.38649	Sterimol/L: 14.8908

Surface and Volume Properties
Accessible surface: 520.348	Positive charged surface: 316.368	Negative charged surface: 201.456	Volume: 264.25
Hydrophobic surface: 340.687	Hydrophilic surface: 179.661

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.