MMsINC Database Search


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MMsINC code: MMs02572701

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O(C)c1ccc(cc1)C(OC(C(=O)c1ccccc1)C)=O

InChI:

InChI=1/C17H16O4/c1-12(16(18)13-6-4-3-5-7-13)21-17(19)14-8-10-15(20-2)11-9-14/h3-12H,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4499 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -4.24345	SlogP: 3.1234	Reactive groups: 0

Topological Properties
Globularity: 0.0406656	Sterimol/B1: 2.27589	Sterimol/B2: 3.05057	Sterimol/B3: 4.75381
Sterimol/B4: 5.36213	Sterimol/L: 18.1541

Surface and Volume Properties
Accessible surface: 548.52	Positive charged surface: 321.08	Negative charged surface: 227.441	Volume: 279.125
Hydrophobic surface: 455.229	Hydrophilic surface: 93.291

Pharmacophoric Properties
Hydrogen bond donors: 0	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.