MMsINC Database Search


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MMsINC code: MMs02303535

Type: Neutral
Formula: C₁₄H₂₁NO₃

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)CCC

InChI:

InChI=1/C14H21NO3/c1-4-5-14(16)15-9-8-11-6-7-12(17-2)13(10-11)18-3/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0272 kcal/mol

Physical Properties
Molecular Weight: 251.326 g/mol	logS: -2.41759	SlogP: 2.16257	Reactive groups: 0

Topological Properties
Globularity: 0.0435571	Sterimol/B1: 2.80579	Sterimol/B2: 3.83745	Sterimol/B3: 3.85412
Sterimol/B4: 5.65814	Sterimol/L: 17.7579

Surface and Volume Properties
Accessible surface: 532.465	Positive charged surface: 416.642	Negative charged surface: 115.824	Volume: 261.25
Hydrophobic surface: 445.023	Hydrophilic surface: 87.442

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.