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MMsINC code: MMs00017603

Type: Neutral
Formula: C₁₅H₁₉NO₄

SMILES:

O(Cc1ccccc1)C(=O)NC1CCCCC1C(O)=O

InChI:

InChI=1/C15H19NO4/c17-14(18)12-8-4-5-9-13(12)16-15(19)20-10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,19)(H,17,18)/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3262 kcal/mol

Physical Properties
Molecular Weight: 277.32 g/mol	logS: -2.62952	SlogP: 2.8226	Reactive groups: 0

Topological Properties
Globularity: 0.0981647	Sterimol/B1: 2.60693	Sterimol/B2: 4.59575	Sterimol/B3: 5.04943
Sterimol/B4: 5.326	Sterimol/L: 14.7589

Surface and Volume Properties
Accessible surface: 526.117	Positive charged surface: 337.018	Negative charged surface: 189.098	Volume: 266.125
Hydrophobic surface: 398.285	Hydrophilic surface: 127.832

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

MMs00017604
ACROSORGANICS-ZINC04262528