MMsINC Database Search


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MMsINC code: MMs03071745

Type: Ionized
Formula: C₂₁H₁₆NO₄-

SMILES:

o1c2cc(OC)ccc2cc1-c1nc2c(cc(cc2)CC)c(c1)C(=O)[O-]

InChI:

InChI=1/C21H17NO4/c1-3-12-4-7-17-15(8-12)16(21(23)24)11-18(22-17)20-9-13-5-6-14(25-2)10-19(13)26-20/h4-11H,3H2,1-2H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3372 kcal/mol

Physical Properties
Molecular Weight: 346.362 g/mol	logS: -7.0521	SlogP: 3.58247	Reactive groups: 0

Topological Properties
Globularity: 0.0120344	Sterimol/B1: 2.05684	Sterimol/B2: 3.85912	Sterimol/B3: 4.06004
Sterimol/B4: 6.00465	Sterimol/L: 20.2296

Surface and Volume Properties
Accessible surface: 616.155	Positive charged surface: 358.932	Negative charged surface: 245.579	Volume: 328
Hydrophobic surface: 476.569	Hydrophilic surface: 139.586

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03071744
PUBCHEM-ZINC03757189