MMsINC Database Search


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MMsINC code: MMs02316424

Type: Neutral
Formula: C₁₁H₁₃NO

SMILES:

OCCc1c2c([nH]c1)cc(cc2)C

InChI:

InChI=1/C11H13NO/c1-8-2-3-10-9(4-5-13)7-12-11(10)6-8/h2-3,6-7,12-13H,4-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7698 kcal/mol

Physical Properties
Molecular Weight: 175.231 g/mol	logS: -1.98119	SlogP: 2.01109	Reactive groups: 0

Topological Properties
Globularity: 0.0533258	Sterimol/B1: 2.54259	Sterimol/B2: 3.12168	Sterimol/B3: 3.28374
Sterimol/B4: 5.10699	Sterimol/L: 12.346

Surface and Volume Properties
Accessible surface: 393.17	Positive charged surface: 258.915	Negative charged surface: 130.33	Volume: 181.625
Hydrophobic surface: 292.36	Hydrophilic surface: 100.81

Pharmacophoric Properties
Hydrogen bond donors: 2	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.