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MMsINC code: MMs02354428

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

OC(=O)C1CC(=C(CC1C(O)=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H18O4/c21-19(22)17-11-15(13-7-3-1-4-8-13)16(12-18(17)20(23)24)14-9-5-2-6-10-14/h1-10,17-18H,11-12H2,(H,21,22)(H,23,24)/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9966 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -3.06866	SlogP: 3.7928	Reactive groups: 0

Topological Properties
Globularity: 0.134468	Sterimol/B1: 2.32746	Sterimol/B2: 3.36307	Sterimol/B3: 3.7125
Sterimol/B4: 7.65533	Sterimol/L: 12.4871

Surface and Volume Properties
Accessible surface: 538.001	Positive charged surface: 333.148	Negative charged surface: 204.853	Volume: 302.75
Hydrophobic surface: 380.928	Hydrophilic surface: 157.073

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

MMs02354429
NCID-ZINC01731614