MMsINC Database Search


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MMsINC code: MMs02276883

Type: Neutral
Formula: C₁₉H₂₀O₄

SMILES:

Oc1ccc(cc1C(=O)CCCC(=O)c1cc(ccc1O)C)C

InChI:

InChI=1/C19H20O4/c1-12-6-8-18(22)14(10-12)16(20)4-3-5-17(21)15-11-13(2)7-9-19(15)23/h6-11,22-23H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8368 kcal/mol

Physical Properties
Molecular Weight: 312.365 g/mol	logS: -3.97859	SlogP: 3.95054	Reactive groups: 0

Topological Properties
Globularity: 0.0101073	Sterimol/B1: 1.969	Sterimol/B2: 2.28054	Sterimol/B3: 2.54848
Sterimol/B4: 7.3958	Sterimol/L: 17.593

Surface and Volume Properties
Accessible surface: 594.158	Positive charged surface: 377.803	Negative charged surface: 216.355	Volume: 306.625
Hydrophobic surface: 457.423	Hydrophilic surface: 136.735

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.