MMsINC Database Search


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MMsINC code: MMs02346069

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

OC(=O)Cc1c2NCCc2ccc1

InChI:

InChI=1/C10H11NO2/c12-9(13)6-8-3-1-2-7-4-5-11-10(7)8/h1-3,11H,4-6H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.666 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -1.39608	SlogP: 1.28164	Reactive groups: 0

Topological Properties
Globularity: 0.116441	Sterimol/B1: 2.55816	Sterimol/B2: 3.02079	Sterimol/B3: 3.19388
Sterimol/B4: 6.80551	Sterimol/L: 10.7666

Surface and Volume Properties
Accessible surface: 370.625	Positive charged surface: 254.486	Negative charged surface: 116.139	Volume: 171.625
Hydrophobic surface: 249.537	Hydrophilic surface: 121.088

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

MMs02346070
NCID-ZINC01721217