MMsINC Database Search


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MMsINC code: MMs02875520

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

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

InChI:

InChI=1/C17H17NO3/c19-9-3-6-14-4-1-7-16(10-14)17-8-2-5-15(11-17)12-21-18-13-20/h1-2,4-5,7-8,10-11,19H,3,6,9,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.129 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.85265	SlogP: 3.31227	Reactive groups: 1

Topological Properties
Globularity: 0.0656487	Sterimol/B1: 2.14911	Sterimol/B2: 2.55976	Sterimol/B3: 5.61899
Sterimol/B4: 7.81109	Sterimol/L: 17.6368

Surface and Volume Properties
Accessible surface: 571.323	Positive charged surface: 339.415	Negative charged surface: 220.837	Volume: 280.625
Hydrophobic surface: 389.551	Hydrophilic surface: 181.772

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.