MMsINC Database Search


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MMsINC code: MMs02332111

Type: Neutral
Formula: C₁₁H₁₇NO₂

SMILES:

Oc1ccc(cc1)CNC(CO)(C)C

InChI:

InChI=1/C11H17NO2/c1-11(2,8-13)12-7-9-3-5-10(14)6-4-9/h3-6,12-14H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9477 kcal/mol

Physical Properties
Molecular Weight: 195.262 g/mol	logS: -1.21531	SlogP: 1.5191	Reactive groups: 0

Topological Properties
Globularity: 0.0996174	Sterimol/B1: 2.34696	Sterimol/B2: 2.49734	Sterimol/B3: 4.14665
Sterimol/B4: 4.93146	Sterimol/L: 13.7758

Surface and Volume Properties
Accessible surface: 430.319	Positive charged surface: 291.382	Negative charged surface: 138.937	Volume: 204.75
Hydrophobic surface: 283.293	Hydrophilic surface: 147.026

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02332112
NCID-ZINC01702940