MMsINC Database Search


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MMsINC code: MMs02715313

Type: Neutral
Formula: C₂₅H₂₇NO₄

SMILES:

O(C(=O)C1C(C(C(OC)=O)=C(Nc2ccc(cc2)C)C=C1C)c1ccc(cc1)C)C

InChI:

InChI=1/C25H27NO4/c1-15-6-10-18(11-7-15)22-21(24(27)29-4)17(3)14-20(23(22)25(28)30-5)26-19-12-8-16(2)9-13-19/h6-14,21-22,26H,1-5H3/t21-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.036 kcal/mol

Physical Properties
Molecular Weight: 405.494 g/mol	logS: -5.97195	SlogP: 4.67534	Reactive groups: 0

Topological Properties
Globularity: 0.2531	Sterimol/B1: 2.4695	Sterimol/B2: 5.49153	Sterimol/B3: 6.04127
Sterimol/B4: 7.3196	Sterimol/L: 17.3036

Surface and Volume Properties
Accessible surface: 685.28	Positive charged surface: 484.533	Negative charged surface: 200.747	Volume: 401.625
Hydrophobic surface: 629.534	Hydrophilic surface: 55.746

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.