MMsINC Database Search


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MMsINC code: MMs02818322

Type: Neutral
Formula: C₂₆H₂₁NO₄

SMILES:

Oc1ccc2n(c3c(c2c1C(OC)=O)Cc1c(cccc1)C3=O)Cc1cc(ccc1)C

InChI:

InChI=1/C26H21NO4/c1-15-6-5-7-16(12-15)14-27-20-10-11-21(28)23(26(30)31-2)22(20)19-13-17-8-3-4-9-18(17)25(29)24(19)27/h3-12,28H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.237 kcal/mol

Physical Properties
Molecular Weight: 411.457 g/mol	logS: -6.21355	SlogP: 4.89179	Reactive groups: 0

Topological Properties
Globularity: 0.14032	Sterimol/B1: 2.77272	Sterimol/B2: 5.49832	Sterimol/B3: 5.83829
Sterimol/B4: 8.15613	Sterimol/L: 14.5605

Surface and Volume Properties
Accessible surface: 654.704	Positive charged surface: 385.396	Negative charged surface: 264.022	Volume: 391.625
Hydrophobic surface: 542.899	Hydrophilic surface: 111.805

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.