MMsINC Database Search


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MMsINC code: MMs00370221

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

OC(=O)c1cc2[nH]c(C)c(c2cc1)C

InChI:

InChI=1/C11H11NO2/c1-6-7(2)12-10-5-8(11(13)14)3-4-9(6)10/h3-5,12H,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3713 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -2.11804	SlogP: 2.48294	Reactive groups: 0

Topological Properties
Globularity: 0.0149641	Sterimol/B1: 2.29893	Sterimol/B2: 2.51191	Sterimol/B3: 2.5232
Sterimol/B4: 5.62066	Sterimol/L: 12.6908

Surface and Volume Properties
Accessible surface: 394.164	Positive charged surface: 227.908	Negative charged surface: 160.45	Volume: 186
Hydrophobic surface: 266.716	Hydrophilic surface: 127.448

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

MMs00370222
ASINEX-ZINC04770569