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MMsINC code: MMs02291404

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C(C(=O)NC(Cc1ccccc1)C(O)=O)c1ccccc1)C

InChI:

InChI=1/C18H19NO4/c1-23-16(14-10-6-3-7-11-14)17(20)19-15(18(21)22)12-13-8-4-2-5-9-13/h2-11,15-16H,12H2,1H3,(H,19,20)(H,21,22)/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2184 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.49886	SlogP: 2.28167	Reactive groups: 0

Topological Properties
Globularity: 0.2041	Sterimol/B1: 2.92588	Sterimol/B2: 4.57662	Sterimol/B3: 5.89838
Sterimol/B4: 7.29769	Sterimol/L: 12.7322

Surface and Volume Properties
Accessible surface: 533.257	Positive charged surface: 340.823	Negative charged surface: 192.434	Volume: 306.5
Hydrophobic surface: 421.703	Hydrophilic surface: 111.554

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02291405
NCID-ZINC01652124