MMsINC Database Search


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MMsINC code: MMs02713418

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC(=O)Nc1ccc(cc1)CC(OC)=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H21NO4/c1-13-4-9-17(10-14(13)2)24-12-18(21)20-16-7-5-15(6-8-16)11-19(22)23-3/h4-10H,11-12H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.308 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.82273	SlogP: 3.03641	Reactive groups: 1

Topological Properties
Globularity: 0.0208817	Sterimol/B1: 3.2621	Sterimol/B2: 3.3161	Sterimol/B3: 3.80904
Sterimol/B4: 4.92806	Sterimol/L: 21.6691

Surface and Volume Properties
Accessible surface: 638.596	Positive charged surface: 421.165	Negative charged surface: 217.431	Volume: 322.125
Hydrophobic surface: 543.976	Hydrophilic surface: 94.62

Pharmacophoric Properties
Hydrogen bond donors: 1	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.