MMsINC Database Search


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MMsINC code: MMs02254378

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

OC(C(N)CO)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C15H17NO2/c16-14(10-17)15(18)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,14-15,17-18H,10,16H2/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3365 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -3.0711	SlogP: 1.8021	Reactive groups: 0

Topological Properties
Globularity: 0.0432903	Sterimol/B1: 2.87637	Sterimol/B2: 3.59777	Sterimol/B3: 4.00772
Sterimol/B4: 4.13373	Sterimol/L: 16.1528

Surface and Volume Properties
Accessible surface: 480.75	Positive charged surface: 280.449	Negative charged surface: 189.23	Volume: 248.5
Hydrophobic surface: 356.064	Hydrophilic surface: 124.686

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02254379
NCID-ZINC01601471