MMsINC Database Search


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MMsINC code: MMs02697936

Type: Neutral
Formula: C₁₉H₂₀O₄

SMILES:

O(C(=O)c1cc(ccc1)C)Cc1ccc(cc1)C(OC(C)C)=O

InChI:

InChI=1/C19H20O4/c1-13(2)23-19(21)16-9-7-15(8-10-16)12-22-18(20)17-6-4-5-14(3)11-17/h4-11,13H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2258 kcal/mol

Physical Properties
Molecular Weight: 312.365 g/mol	logS: -5.04458	SlogP: 4.18362	Reactive groups: 0

Topological Properties
Globularity: 0.0384816	Sterimol/B1: 3.22347	Sterimol/B2: 4.28104	Sterimol/B3: 4.41474
Sterimol/B4: 4.76342	Sterimol/L: 19.9028

Surface and Volume Properties
Accessible surface: 618.975	Positive charged surface: 373.483	Negative charged surface: 245.492	Volume: 313.125
Hydrophobic surface: 503.651	Hydrophilic surface: 115.324

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.