MMsINC Database Search


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MMsINC code: MMs03177596

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

Oc1cc(ccc1)C(=O)N(C)C

InChI:

InChI=1/C9H11NO2/c1-10(2)9(12)7-4-3-5-8(11)6-7/h3-6,11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4243 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.06307	SlogP: 1.094	Reactive groups: 0

Topological Properties
Globularity: 0.0520605	Sterimol/B1: 2.54458	Sterimol/B2: 3.00723	Sterimol/B3: 3.11605
Sterimol/B4: 4.75932	Sterimol/L: 11.1719

Surface and Volume Properties
Accessible surface: 361.365	Positive charged surface: 256.55	Negative charged surface: 104.815	Volume: 163.25
Hydrophobic surface: 273.92	Hydrophilic surface: 87.445

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.