MMsINC Database Search


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MMsINC code: MMs01521743

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

o1nc(-c2ccccc2)c(C(Oc2ccc(cc2)C(=O)CC)=O)c1C

InChI:

InChI=1/C20H17NO4/c1-3-17(22)14-9-11-16(12-10-14)24-20(23)18-13(2)25-21-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7968 kcal/mol

Physical Properties
Molecular Weight: 335.359 g/mol	logS: -5.3679	SlogP: 4.46192	Reactive groups: 0

Topological Properties
Globularity: 0.0217869	Sterimol/B1: 2.78588	Sterimol/B2: 3.10759	Sterimol/B3: 5.39998
Sterimol/B4: 7.08807	Sterimol/L: 16.861

Surface and Volume Properties
Accessible surface: 590.426	Positive charged surface: 302.293	Negative charged surface: 288.132	Volume: 320.25
Hydrophobic surface: 476.778	Hydrophilic surface: 113.648

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.