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MMsINC code: MMs00601441

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C)c1ccc(cc1)C(NC(=O)CCC(O)=O)c1ccccc1

InChI:

InChI=1/C18H19NO4/c1-23-15-9-7-14(8-10-15)18(13-5-3-2-4-6-13)19-16(20)11-12-17(21)22/h2-10,18H,11-12H2,1H3,(H,19,20)(H,21,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8088 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.10897	SlogP: 2.8611	Reactive groups: 0

Topological Properties
Globularity: 0.134381	Sterimol/B1: 2.30524	Sterimol/B2: 3.58579	Sterimol/B3: 5.00117
Sterimol/B4: 9.11965	Sterimol/L: 16.8412

Surface and Volume Properties
Accessible surface: 584.822	Positive charged surface: 366.571	Negative charged surface: 218.252	Volume: 303.375
Hydrophobic surface: 443.756	Hydrophilic surface: 141.066

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00601442
CHEMBRIDGE-ZINC00286236