MMsINC Database Search


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MMsINC code: MMs02875415

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

O(N=C=O)Cc1ccc(cc1)-c1cc(ccc1)CCO

InChI:

InChI=1/C16H15NO3/c18-9-8-13-2-1-3-16(10-13)15-6-4-14(5-7-15)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)=80.4895 kcal/mol

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

Topological Properties
Globularity: 0.0414532	Sterimol/B1: 2.51754	Sterimol/B2: 3.22764	Sterimol/B3: 3.82122
Sterimol/B4: 6.69288	Sterimol/L: 17.3744

Surface and Volume Properties
Accessible surface: 535.637	Positive charged surface: 307.609	Negative charged surface: 216.956	Volume: 266.375
Hydrophobic surface: 357.147	Hydrophilic surface: 178.49

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.