MMsINC Database Search


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MMsINC code: MMs02381829

Type: Neutral
Formula: C₇H₁₁NO₂

SMILES:

OC(=O)C(N)CC1CC1=C

InChI:

InChI=1/C7H11NO2/c1-4-2-5(4)3-6(8)7(9)10/h5-6H,1-3,8H2,(H,9,10)/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0145 kcal/mol

Physical Properties
Molecular Weight: 141.17 g/mol	logS: -0.39947	SlogP: 0.3645	Reactive groups: 0

Topological Properties
Globularity: 0.164543	Sterimol/B1: 2.32223	Sterimol/B2: 2.35989	Sterimol/B3: 3.9184
Sterimol/B4: 4.73032	Sterimol/L: 10.5035

Surface and Volume Properties
Accessible surface: 351.497	Positive charged surface: 222.872	Negative charged surface: 128.625	Volume: 143.875
Hydrophobic surface: 164.224	Hydrophilic surface: 187.273

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.