MMsINC Database Search


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MMsINC code: MMs02693751

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O(C(=O)Cc1ccc(OC)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C16H16O4/c1-18-13-5-3-12(4-6-13)11-16(17)20-15-9-7-14(19-2)8-10-15/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9028 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -3.66117	SlogP: 2.85187	Reactive groups: 0

Topological Properties
Globularity: 0.080347	Sterimol/B1: 2.26028	Sterimol/B2: 3.65979	Sterimol/B3: 4.28003
Sterimol/B4: 6.04444	Sterimol/L: 17.4635

Surface and Volume Properties
Accessible surface: 530.9	Positive charged surface: 369.078	Negative charged surface: 161.822	Volume: 267.625
Hydrophobic surface: 481.849	Hydrophilic surface: 49.051

Pharmacophoric Properties
Hydrogen bond donors: 0	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.