MMsINC Database Search


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MMsINC code: MMs00482685

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

OC(=O)C(NC)c1ccccc1

InChI:

InChI=1/C9H11NO2/c1-10-8(9(11)12)7-5-3-2-4-6-7/h2-6,8,10H,1H3,(H,11,12)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2669 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.12122	SlogP: 1.1272	Reactive groups: 0

Topological Properties
Globularity: 0.208541	Sterimol/B1: 2.42434	Sterimol/B2: 2.77362	Sterimol/B3: 3.95594
Sterimol/B4: 5.47656	Sterimol/L: 10.8769

Surface and Volume Properties
Accessible surface: 361.23	Positive charged surface: 239.953	Negative charged surface: 121.277	Volume: 165.875
Hydrophobic surface: 261.123	Hydrophilic surface: 100.107

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00482686
BACHEM-ZINC02042749