MMsINC Database Search


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MMsINC code: MMs02571420

Type: Neutral
Formula: C₂₅H₂₁NO₅

SMILES:

O(c1cc(ccc1)COC(=O)CCCN1C(=O)c2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C25H21NO5/c27-23(14-7-15-26-24(28)21-12-4-5-13-22(21)25(26)29)30-17-18-8-6-11-20(16-18)31-19-9-2-1-3-10-19/h1-6,8-13,16H,7,14-15,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5816 kcal/mol

Physical Properties
Molecular Weight: 415.445 g/mol	logS: -5.9772	SlogP: 4.8649	Reactive groups: 1

Topological Properties
Globularity: 0.0318412	Sterimol/B1: 2.38915	Sterimol/B2: 3.14731	Sterimol/B3: 4.71249
Sterimol/B4: 7.78431	Sterimol/L: 22.6341

Surface and Volume Properties
Accessible surface: 731.323	Positive charged surface: 420.158	Negative charged surface: 311.165	Volume: 394.25
Hydrophobic surface: 612.29	Hydrophilic surface: 119.033

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.