MMsINC Database Search


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MMsINC code: MMs00867202

Type: Neutral
Formula: C₂₅H₂₁NO₄

SMILES:

O(C(=O)c1ccccc1)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccccc2)cc1

InChI:

InChI=1/C25H21NO4/c1-3-29-25(28)23-17(2)26(19-12-8-5-9-13-19)22-15-14-20(16-21(22)23)30-24(27)18-10-6-4-7-11-18/h4-16H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.549 kcal/mol

Physical Properties
Molecular Weight: 399.446 g/mol	logS: -6.52904	SlogP: 5.33482	Reactive groups: 0

Topological Properties
Globularity: 0.0656736	Sterimol/B1: 2.49513	Sterimol/B2: 2.75597	Sterimol/B3: 4.71547
Sterimol/B4: 11.6106	Sterimol/L: 18.5631

Surface and Volume Properties
Accessible surface: 714.034	Positive charged surface: 402.08	Negative charged surface: 305.702	Volume: 389.375
Hydrophobic surface: 622.508	Hydrophilic surface: 91.526

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.