MMsINC Database Search


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MMsINC code: MMs01483084

Type: Neutral
Formula: C₁₈H₂₅NO₃

SMILES:

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

InChI:

InChI=1/C18H25NO3/c1-12(2)14-8-10-15(11-9-14)18(21)22-13(3)17(20)19-16-6-4-5-7-16/h8-13,16H,4-7H2,1-3H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8594 kcal/mol

Physical Properties
Molecular Weight: 303.402 g/mol	logS: -4.72667	SlogP: 3.4141	Reactive groups: 0

Topological Properties
Globularity: 0.0486722	Sterimol/B1: 2.20055	Sterimol/B2: 3.14606	Sterimol/B3: 3.94869
Sterimol/B4: 6.64175	Sterimol/L: 18.6629

Surface and Volume Properties
Accessible surface: 605.229	Positive charged surface: 405.912	Negative charged surface: 199.317	Volume: 315.125
Hydrophobic surface: 478.282	Hydrophilic surface: 126.947

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.