MMsINC Database Search


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MMsINC code: MMs01578312

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C(C(=O)Nc1cc(ccc1C)C(OC)=O)C)c1ccccc1

InChI:

InChI=1/C18H19NO4/c1-12-9-10-14(18(21)22-3)11-16(12)19-17(20)13(2)23-15-7-5-4-6-8-15/h4-11,13H,1-3H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.597 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.3011	SlogP: 3.18762	Reactive groups: 0

Topological Properties
Globularity: 0.0395681	Sterimol/B1: 2.09333	Sterimol/B2: 2.3695	Sterimol/B3: 4.38401
Sterimol/B4: 8.69648	Sterimol/L: 18.0337

Surface and Volume Properties
Accessible surface: 594.067	Positive charged surface: 372.07	Negative charged surface: 221.997	Volume: 305.875
Hydrophobic surface: 500.177	Hydrophilic surface: 93.89

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.