MMsINC Database Search


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MMsINC code: MMs00495989

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

Oc1cc2c(cc1O)CCN=C2C(C)C

InChI:

InChI=1/C12H15NO2/c1-7(2)12-9-6-11(15)10(14)5-8(9)3-4-13-12/h5-7,14-15H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4838 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -1.65543	SlogP: 2.09897	Reactive groups: 0

Topological Properties
Globularity: 0.113496	Sterimol/B1: 2.2173	Sterimol/B2: 3.06415	Sterimol/B3: 4.19991
Sterimol/B4: 6.48551	Sterimol/L: 11.9039

Surface and Volume Properties
Accessible surface: 413.487	Positive charged surface: 296.541	Negative charged surface: 116.946	Volume: 205.625
Hydrophobic surface: 271.101	Hydrophilic surface: 142.386

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.