MMsINC Database Search


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MMsINC code: MMs01345317

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

Oc1ccccc1C(OCC(=O)Nc1ccccc1C(C)C)=O

InChI:

InChI=1/C18H19NO4/c1-12(2)13-7-3-5-9-15(13)19-17(21)11-23-18(22)14-8-4-6-10-16(14)20/h3-10,12,20H,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4841 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.592	SlogP: 3.3111	Reactive groups: 0

Topological Properties
Globularity: 0.0298768	Sterimol/B1: 2.47125	Sterimol/B2: 2.55402	Sterimol/B3: 4.71223
Sterimol/B4: 7.22503	Sterimol/L: 16.9912

Surface and Volume Properties
Accessible surface: 584.09	Positive charged surface: 357.09	Negative charged surface: 227	Volume: 303
Hydrophobic surface: 436.342	Hydrophilic surface: 147.748

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.