MMsINC Database Search


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MMsINC code: MMs02875013

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

O(N=C=O)Cc1ccccc1-c1ccccc1CCO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1773 kcal/mol

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

Topological Properties
Globularity: 0.448565	Sterimol/B1: 3.36082	Sterimol/B2: 3.41015	Sterimol/B3: 6.03533
Sterimol/B4: 7.13494	Sterimol/L: 12.8286

Surface and Volume Properties
Accessible surface: 502.964	Positive charged surface: 301.229	Negative charged surface: 200.909	Volume: 264.125
Hydrophobic surface: 333.781	Hydrophilic surface: 169.183

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.