MMsINC Database Search


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MMsINC code: MMs01455071

Type: Neutral
Formula: C₁₉H₂₀O₄

SMILES:

Oc1c(cccc1C)C(OCC(=O)c1cc(C)c(cc1C)C)=O

InChI:

InChI=1/C19H20O4/c1-11-6-5-7-15(18(11)21)19(22)23-10-17(20)16-9-13(3)12(2)8-14(16)4/h5-9,21H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.22 kcal/mol

Physical Properties
Molecular Weight: 312.365 g/mol	logS: -5.08614	SlogP: 3.66558	Reactive groups: 0

Topological Properties
Globularity: 0.00937174	Sterimol/B1: 2.35577	Sterimol/B2: 2.55073	Sterimol/B3: 3.41506
Sterimol/B4: 6.26274	Sterimol/L: 18.3241

Surface and Volume Properties
Accessible surface: 581.205	Positive charged surface: 359.976	Negative charged surface: 221.228	Volume: 308.375
Hydrophobic surface: 488.449	Hydrophilic surface: 92.756

Pharmacophoric Properties
Hydrogen bond donors: 1	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.