MMsINC Database Search


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MMsINC code: MMs02874688

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

O(N=C=O)Cc1cc(ccc1)-c1cc(ccc1)CCO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.229 kcal/mol

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

Topological Properties
Globularity: 0.0669859	Sterimol/B1: 2.097	Sterimol/B2: 2.56092	Sterimol/B3: 5.30292
Sterimol/B4: 7.63764	Sterimol/L: 16.6611

Surface and Volume Properties
Accessible surface: 537.748	Positive charged surface: 309.716	Negative charged surface: 216.961	Volume: 264.375
Hydrophobic surface: 356.465	Hydrophilic surface: 181.283

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.