MMsINC Database Search


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MMsINC code: MMs02852923

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

O(C(n1c2c(cccc2)cc1)C)CCO

InChI:

InChI=1/C12H15NO2/c1-10(15-9-8-14)13-7-6-11-4-2-3-5-12(11)13/h2-7,10,14H,8-9H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1555 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -1.71683	SlogP: 2.2642	Reactive groups: 0

Topological Properties
Globularity: 0.107001	Sterimol/B1: 2.1668	Sterimol/B2: 2.3473	Sterimol/B3: 4.67982
Sterimol/B4: 6.10879	Sterimol/L: 13.4867

Surface and Volume Properties
Accessible surface: 438.641	Positive charged surface: 285.529	Negative charged surface: 147.742	Volume: 212.25
Hydrophobic surface: 352.582	Hydrophilic surface: 86.059

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: no related molecules available.