MMsINC Database Search


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MMsINC code: MMs01368761

Type: Neutral
Formula: C₁₈H₂₅NO₄

SMILES:

O(CCCC)c1ccc(cc1)C(OCC(=O)NC1CCCC1)=O

InChI:

InChI=1/C18H25NO4/c1-2-3-12-22-16-10-8-14(9-11-16)18(21)23-13-17(20)19-15-6-4-5-7-15/h8-11,15H,2-7,12-13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0022 kcal/mol

Physical Properties
Molecular Weight: 319.401 g/mol	logS: -3.98968	SlogP: 3.0811	Reactive groups: 0

Topological Properties
Globularity: 0.0183339	Sterimol/B1: 2.5251	Sterimol/B2: 3.45184	Sterimol/B3: 3.54025
Sterimol/B4: 7.29204	Sterimol/L: 21.3641

Surface and Volume Properties
Accessible surface: 638.99	Positive charged surface: 450.493	Negative charged surface: 188.496	Volume: 323.5
Hydrophobic surface: 529.75	Hydrophilic surface: 109.24

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.