MMsINC Database Search


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MMsINC code: MMs02874089

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

O(Cc1ccc(cc1)-c1ccccc1CO)CN

InChI:

InChI=1/C15H17NO2/c16-11-18-10-12-5-7-13(8-6-12)15-4-2-1-3-14(15)9-17/h1-8,17H,9-11,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4906 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -3.09534	SlogP: 2.8115	Reactive groups: 0

Topological Properties
Globularity: 0.0395473	Sterimol/B1: 2.8402	Sterimol/B2: 3.32441	Sterimol/B3: 3.50264
Sterimol/B4: 6.07234	Sterimol/L: 15.9085

Surface and Volume Properties
Accessible surface: 498.939	Positive charged surface: 333.129	Negative charged surface: 161.626	Volume: 249.125
Hydrophobic surface: 350.397	Hydrophilic surface: 148.542

Pharmacophoric Properties
Hydrogen bond donors: 2	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.