MMsINC Database Search


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MMsINC code: MMs02663801

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(C(C(=O)Nc1cc(ccc1)C(OCC)=O)C)c1ccccc1C

InChI:

InChI=1/C19H21NO4/c1-4-23-19(22)15-9-7-10-16(12-15)20-18(21)14(3)24-17-11-6-5-8-13(17)2/h5-12,14H,4H2,1-3H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1642 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.62831	SlogP: 3.57772	Reactive groups: 0

Topological Properties
Globularity: 0.0363753	Sterimol/B1: 3.23028	Sterimol/B2: 3.51573	Sterimol/B3: 3.92083
Sterimol/B4: 6.98303	Sterimol/L: 19.1785

Surface and Volume Properties
Accessible surface: 624.99	Positive charged surface: 389.266	Negative charged surface: 235.724	Volume: 326.125
Hydrophobic surface: 506.295	Hydrophilic surface: 118.695

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.