MMsINC Database Search


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MMsINC code: MMs00012593

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

Oc1cc2c(cc1O)CCN=C2C

InChI:

InChI=1/C10H11NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-5,12-13H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4654 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -1.25189	SlogP: 1.46287	Reactive groups: 0

Topological Properties
Globularity: 0.072335	Sterimol/B1: 2.12605	Sterimol/B2: 2.59861	Sterimol/B3: 3.33598
Sterimol/B4: 6.65436	Sterimol/L: 10.0622

Surface and Volume Properties
Accessible surface: 365.681	Positive charged surface: 253.424	Negative charged surface: 112.257	Volume: 170.625
Hydrophobic surface: 251.188	Hydrophilic surface: 114.493

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.