MMsINC Database Search


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MMsINC code: MMs02598861

Type: Neutral
Formula: C₂₄H₂₁NO₅

SMILES:

O1c2c(cc(C)c(c2)C)C(=O)C(OC(=O)c2ccc(N(C)C)cc2)=C1c1occc1

InChI:

InChI=1/C24H21NO5/c1-14-12-18-20(13-15(14)2)29-22(19-6-5-11-28-19)23(21(18)26)30-24(27)16-7-9-17(10-8-16)25(3)4/h5-13H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.828 kcal/mol

Physical Properties
Molecular Weight: 403.434 g/mol	logS: -7.3254	SlogP: 4.76334	Reactive groups: 1

Topological Properties
Globularity: 0.0400993	Sterimol/B1: 2.26865	Sterimol/B2: 3.47313	Sterimol/B3: 4.05595
Sterimol/B4: 9.84049	Sterimol/L: 19.4988

Surface and Volume Properties
Accessible surface: 681.23	Positive charged surface: 429.605	Negative charged surface: 251.625	Volume: 383
Hydrophobic surface: 621.47	Hydrophilic surface: 59.76

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.