MMsINC Database Search


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MMsINC code: MMs00334619

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

Oc1cc(-n2c(C)c(cc2C)C=O)ccc1

InChI:

InChI=1/C13H13NO2/c1-9-6-11(8-15)10(2)14(9)12-4-3-5-13(16)7-12/h3-8,16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2066 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -1.81691	SlogP: 2.61224	Reactive groups: 1

Topological Properties
Globularity: 0.149399	Sterimol/B1: 2.32358	Sterimol/B2: 2.97632	Sterimol/B3: 4.25352
Sterimol/B4: 6.96967	Sterimol/L: 12.8767

Surface and Volume Properties
Accessible surface: 429.037	Positive charged surface: 256.135	Negative charged surface: 172.902	Volume: 215
Hydrophobic surface: 307.164	Hydrophilic surface: 121.873

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