MMsINC Database Search


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MMsINC code: MMs02888581

Type: Neutral
Formula: C₁₄H₂₁NO₃

SMILES:

O(CCCC)c1ccc(cc1)C(N)(CC(O)=O)C

InChI:

InChI=1/C14H21NO3/c1-3-4-9-18-12-7-5-11(6-8-12)14(2,15)10-13(16)17/h5-8H,3-4,9-10,15H2,1-2H3,(H,16,17)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0181 kcal/mol

Physical Properties
Molecular Weight: 251.326 g/mol	logS: -2.34935	SlogP: 2.8256	Reactive groups: 0

Topological Properties
Globularity: 0.0682599	Sterimol/B1: 3.40995	Sterimol/B2: 3.73632	Sterimol/B3: 4.24156
Sterimol/B4: 4.75217	Sterimol/L: 15.409

Surface and Volume Properties
Accessible surface: 506.204	Positive charged surface: 354.194	Negative charged surface: 152.01	Volume: 257.25
Hydrophobic surface: 340.989	Hydrophilic surface: 165.215

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.