MMsINC Database Search


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MMsINC code: MMs01430857

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C(=O)c1ccc(cc1)CO)CC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C18H19NO4/c1-2-13-5-9-16(10-6-13)19-17(21)12-23-18(22)15-7-3-14(11-20)4-8-15/h3-10,20H,2,11-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0669 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.5232	SlogP: 2.80317	Reactive groups: 0

Topological Properties
Globularity: 0.0155509	Sterimol/B1: 2.35865	Sterimol/B2: 2.7265	Sterimol/B3: 3.65797
Sterimol/B4: 5.78111	Sterimol/L: 20.0314

Surface and Volume Properties
Accessible surface: 608.67	Positive charged surface: 386.852	Negative charged surface: 221.818	Volume: 305
Hydrophobic surface: 437.417	Hydrophilic surface: 171.253

Pharmacophoric Properties
Hydrogen bond donors: 2	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.