MMsINC Database Search


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MMsINC code: MMs01087287

Type: Neutral
Formula: C₂₃H₁₇NO₄

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=O)c(N(C(=O)C)c2ccc(cc2)C)cc1

InChI:

InChI=1/C23H17NO4/c1-13-7-9-15(10-8-13)24(14(2)25)18-11-12-19(26)21-20(18)22(27)16-5-3-4-6-17(16)23(21)28/h3-12,26H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.252 kcal/mol

Physical Properties
Molecular Weight: 371.392 g/mol	logS: -5.92429	SlogP: 4.16062	Reactive groups: 0

Topological Properties
Globularity: 0.212731	Sterimol/B1: 2.51133	Sterimol/B2: 3.97068	Sterimol/B3: 6.97008
Sterimol/B4: 7.64449	Sterimol/L: 15.1445

Surface and Volume Properties
Accessible surface: 592.258	Positive charged surface: 330.283	Negative charged surface: 261.975	Volume: 345.25
Hydrophobic surface: 480.089	Hydrophilic surface: 112.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.