MMsINC Database Search


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MMsINC code: MMs01588063

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C)c1ccc(cc1)C(OCC(=O)NC(C)c1ccccc1)=O

InChI:

InChI=1/C18H19NO4/c1-13(14-6-4-3-5-7-14)19-17(20)12-23-18(21)15-8-10-16(22-2)11-9-15/h3-11,13H,12H2,1-2H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1242 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.08467	SlogP: 2.8249	Reactive groups: 0

Topological Properties
Globularity: 0.0319489	Sterimol/B1: 2.11509	Sterimol/B2: 2.31853	Sterimol/B3: 5.3474
Sterimol/B4: 5.90854	Sterimol/L: 19.9372

Surface and Volume Properties
Accessible surface: 602.923	Positive charged surface: 377.199	Negative charged surface: 225.723	Volume: 305.5
Hydrophobic surface: 495.996	Hydrophilic surface: 106.927

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.