MMsINC Database Search


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MMsINC code: MMs01534988

Type: Neutral
Formula: C₁₁H₁₇NO

SMILES:

O(C)c1ccc(cc1)C(N)C(C)C

InChI:

InChI=1/C11H17NO/c1-8(2)11(12)9-4-6-10(13-3)7-5-9/h4-8,11H,12H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1451 kcal/mol

Physical Properties
Molecular Weight: 179.263 g/mol	logS: -1.83093	SlogP: 2.4465	Reactive groups: 0

Topological Properties
Globularity: 0.109947	Sterimol/B1: 2.82657	Sterimol/B2: 3.53368	Sterimol/B3: 4.11451
Sterimol/B4: 4.27629	Sterimol/L: 13.0205

Surface and Volume Properties
Accessible surface: 401.006	Positive charged surface: 292.691	Negative charged surface: 108.315	Volume: 196.375
Hydrophobic surface: 310.382	Hydrophilic surface: 90.624

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01534989
ENAMINE-ZINC04207399