MMsINC Database Search


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MMsINC code: MMs02180751

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C)c1cc2c(cc1O)C(NCC2)(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C18H19NO4/c1-23-16-9-13-7-8-19-18(17(21)22,14(13)10-15(16)20)11-12-5-3-2-4-6-12/h2-6,9-10,19-20H,7-8,11H2,1H3,(H,21,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.842 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -2.82289	SlogP: 2.38054	Reactive groups: 0

Topological Properties
Globularity: 0.0760515	Sterimol/B1: 2.65027	Sterimol/B2: 3.92774	Sterimol/B3: 4.6969
Sterimol/B4: 5.27306	Sterimol/L: 16.3111

Surface and Volume Properties
Accessible surface: 526.72	Positive charged surface: 352.824	Negative charged surface: 173.897	Volume: 293.25
Hydrophobic surface: 391.166	Hydrophilic surface: 135.554

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.