MMsINC Database Search


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MMsINC code: MMs01468469

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(C(C)C)c1ccc(cc1)C(OCC(=O)Nc1cc(ccc1)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6731 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.94176	SlogP: 3.57772	Reactive groups: 0

Topological Properties
Globularity: 0.017512	Sterimol/B1: 2.58243	Sterimol/B2: 3.95003	Sterimol/B3: 4.13328
Sterimol/B4: 4.75647	Sterimol/L: 21.2108

Surface and Volume Properties
Accessible surface: 627.677	Positive charged surface: 390.503	Negative charged surface: 237.174	Volume: 325.25
Hydrophobic surface: 495.778	Hydrophilic surface: 131.899

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.