MMsINC Database Search


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MMsINC code: MMs01483444

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

Oc1cc(ccc1)C(OCC(=O)NCCCc1ccccc1)=O

InChI:

InChI=1/C18H19NO4/c20-16-10-4-9-15(12-16)18(22)23-13-17(21)19-11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12,20H,5,8,11,13H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8593 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.60837	SlogP: 2.29797	Reactive groups: 0

Topological Properties
Globularity: 0.0232794	Sterimol/B1: 3.04377	Sterimol/B2: 3.61168	Sterimol/B3: 3.66108
Sterimol/B4: 5.04194	Sterimol/L: 21.1811

Surface and Volume Properties
Accessible surface: 613.732	Positive charged surface: 377.418	Negative charged surface: 236.313	Volume: 307
Hydrophobic surface: 472.079	Hydrophilic surface: 141.653

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.