MMsINC Database Search


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MMsINC code: MMs03545444

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

OC(=O)C1(N)CC1c1ccccc1

InChI:

InChI=1/C10H11NO2/c11-10(9(12)13)6-8(10)7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,12,13)/t8-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.832 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -1.33228	SlogP: 0.956	Reactive groups: 0

Topological Properties
Globularity: 0.198143	Sterimol/B1: 3.28809	Sterimol/B2: 3.31903	Sterimol/B3: 3.46129
Sterimol/B4: 4.31276	Sterimol/L: 10.8986

Surface and Volume Properties
Accessible surface: 369.948	Positive charged surface: 230.418	Negative charged surface: 139.531	Volume: 174.25
Hydrophobic surface: 222.427	Hydrophilic surface: 147.521

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.