MMsINC Database Search


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MMsINC code: MMs02850769

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

OC(C(N1CC1)c1ccccc1)C

InChI:

InChI=1/C11H15NO/c1-9(13)11(12-7-8-12)10-5-3-2-4-6-10/h2-6,9,11,13H,7-8H2,1H3/t9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0923 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -1.52984	SlogP: 1.5196	Reactive groups: 1

Topological Properties
Globularity: 0.242974	Sterimol/B1: 2.71154	Sterimol/B2: 3.65581	Sterimol/B3: 3.81592
Sterimol/B4: 5.75353	Sterimol/L: 10.9012

Surface and Volume Properties
Accessible surface: 386.112	Positive charged surface: 256.065	Negative charged surface: 130.047	Volume: 192.75
Hydrophobic surface: 328.17	Hydrophilic surface: 57.942

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02850770
PUBCHEM-ZINC02013869