MMsINC Database Search


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MMsINC code: MMs01248289

Type: Neutral
Formula: C₁₁H₁₃NO

SMILES:

O(C)c1cc2cc(n(c2cc1)C)C

InChI:

InChI=1/C11H13NO/c1-8-6-9-7-10(13-3)4-5-11(9)12(8)2/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8256 kcal/mol

Physical Properties
Molecular Weight: 175.231 g/mol	logS: -1.93256	SlogP: 2.85452	Reactive groups: 0

Topological Properties
Globularity: 0.0203569	Sterimol/B1: 2.37812	Sterimol/B2: 2.5122	Sterimol/B3: 3.32604
Sterimol/B4: 4.93694	Sterimol/L: 12.8337

Surface and Volume Properties
Accessible surface: 392.016	Positive charged surface: 273.64	Negative charged surface: 112.811	Volume: 186
Hydrophobic surface: 375.035	Hydrophilic surface: 16.981

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.